Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester
TL;DR: Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester (CAS 173091-96-8) is a chemical compound with molecular formula C47H60N4O6 and molecular weight 776.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2S)-4-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-oxo-1H-pyrrol-2-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Also Known As: Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester, (2R)-2-[(2S,5'S)-5'-Benzyl-5'-[(2S,3S)-3-{[tert-butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-phenylbutyl]-2-(2-methylpropyl)-3,4'-dioxo-2,3,4',5'-tetrahydro-1H,1'H-[2,3'-bipyrrol]-4-yl]-N-tert-butyl-3-phenylpropanimidic acid, 2-[5'-Benzyl-5'-(3-{[tert-butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-phenylbutyl)-2-(2-methylpropyl)-3,4'-dioxo-2,3,4',5'-tetrahydro-1H,1'H-[2,3'-bipyrrol]-4-yl]-N-tert-butyl-3-phenylpropanimidic acid, Carbamic acid, [(1S,2S)-3-[(2S,5'S)-4-[(1R)-2-[(1,1-dimethylethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)[2,3'-bi-1H-pyrrol]-5'-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, tert-butyl N-[(1S,2S)-1-benzyl-3-[(2S)-2-benzyl-4-[(2S)-4-[(1R)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]-2-isobutyl-3-oxo-1H-pyrrol-2-yl]-3-oxo-1H-pyrrol-2-yl]-2-hydroxy-propyl]carbamate
| Molecular Formula | C47H60N4O6 |
|---|---|
| Molecular Weight | 776.45 g/mol |
| LogP | 6.5258 |
| Topological Polar Surface Area | 145.86 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 15 |
| Exact Mass | 776.4513 |
| Heavy Atoms | 57 |
| Complexity | 1947.8596 |
Chemical Identifiers
| CAS Number | 173091-96-8 |
|---|---|
| SMILES | CC(C)C[C@@]1(C(=O)C(=CN1)[C@@H](CC2=CC=CC=C2)C(=O)NC(C)(C)C)C3=CN[C@@](C3=O)(CC4=CC=CC=C4)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O |
Product Overview
Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester (CAS 173091-96-8), with molecular formula C47H60N4O6 and molecular weight 776.45 g/mol. IUPAC: tert-butyl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2S)-4-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-oxo-1H-pyrrol-2-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
Chemical Property Profile of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester
Property Insights of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester
The XLogP value of 6.5258 indicates that Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 145.86 Ų indicates high polarity, suggesting Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester has 5 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester?
The CAS number of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester is 173091-96-8.
What is the molecular formula of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester?
The molecular formula of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester is C47H60N4O6.
What is the molecular weight of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester?
The molecular weight of Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester is 776.45 g/mol.
Where can I buy Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester?
You can request a quote for Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Carbamic acid, ((1S,2S)-3-((2S,5'S)-4-((1R)-2-((1,1-dimethylethyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-2,3,4',5'-tetrahydro-2-(2-methylpropyl)-3,4'-dioxo-5'-(phenylmethyl)(2,3'-bi-1H-pyrrol)-5'-yl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.