5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane
TL;DR: 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane (CAS 16341-08-5) is a chemical compound with molecular formula C39H50N6O5S and molecular weight 714.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Also Known As: 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane, benzyl[(1s,2s)-1-benzyl-3-(1-benzyl-2-{(2s)-3-methyl-2-[(methyl{[2-(1-methylethyl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]butanoyl}hydrazino)-2-hydroxypropyl]carbamate(non-preferred name), Benzyl [(2S,3S)-4-(1-benzyl-2-{(2S)-3-methyl-2-[(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]butanoyl}hydrazin-1-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate, benzyl N-[(1S,2S)-1-benzyl-3-[benzyl-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamate, benzyl N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
| Molecular Formula | C39H50N6O5S |
|---|---|
| Molecular Weight | 714.36 g/mol |
| LogP | 6.3 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 18 |
| Exact Mass | 714.3563 |
| Heavy Atoms | 51 |
| Complexity | 1050.0 |
Chemical Identifiers
| CAS Number | 16341-08-5 |
|---|---|
| SMILES | CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NN(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O |
| InChIKey | WQMJFTBFOVJEFK-IMKBVMFZSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane (CAS 16341-08-5), with molecular formula C39H50N6O5S and molecular weight 714.36 g/mol. IUPAC: benzyl N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
Chemical Property Profile of 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane
Property Insights of 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane
The XLogP value of 6.3 indicates that 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 164.0 Ų indicates high polarity, suggesting 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane has 4 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 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane?
The CAS number of 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane is 16341-08-5.
What is the molecular formula of 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane?
The molecular formula of 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane is C39H50N6O5S.
What is the molecular weight of 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane?
The molecular weight of 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane is 714.36 g/mol.
Where can I buy 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane?
You can request a quote for 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane?
Yes, KEHONG BIO provides custom synthesis services for 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.