N-Pepstatinyl-S-bimanyl-2-aminoethanethiol
TL;DR: N-Pepstatinyl-S-bimanyl-2-aminoethanethiol (CAS 80562-33-0) is a chemical compound with molecular formula C46H78N8O10S and molecular weight 934.56 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,6S)-2-[[3-hydroxy-1-[[1-[[3-hydroxy-6-methyl-1-oxo-1-[2-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]ethylamino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3,7-dimethyl-6-(3-methylbutanoylamino)-5-oxooctanamide
Also Known As: Pepstatin-baet, N-Pepstatinyl-S-bimanyl-2-aminoethanethiol, Pepstatin A, 5-((3S,4S)-3-hydroxy-6-methyl-N-(2-(((2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo(1,2-a)pyrazol-3-yl)methyl)thio)ethyl)-4-aminoheptanamide)-, (2S,6S)-2-[[3-hydroxy-1-[[1-[[3-hydroxy-6-methyl-1-oxo-1-[2-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]ethylamino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3,7-dimethyl-6-(3-methylbutanoylamino)-5-oxooctanamide, 5-((3s,4s)-3-hydroxy-6-methyl-n-(2-(((2,5,6-trimethyl-1,7-dioxo-1h,7h-pyrazolo(1,2-a)pyrazol-3-yl)methyl)thio)ethyl)-4-aminoheptanamide)-pepstatin a
| Molecular Formula | C46H78N8O10S |
|---|---|
| Molecular Weight | 934.56 g/mol |
| LogP | 1.64966 |
| Topological Polar Surface Area | 272.01 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 29 |
| Exact Mass | 934.55615 |
| Heavy Atoms | 65 |
| Complexity | 2049.476 |
Chemical Identifiers
| CAS Number | 80562-33-0 |
|---|---|
| SMILES | CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCNC(=O)CC(C(CC(C)C)NC(=O)C(C)NC(=O)CC(C(CC(C)C)N[C@@H](C(C)CC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C(=O)N)O)O)C |
Product Overview
N-Pepstatinyl-S-bimanyl-2-aminoethanethiol (CAS 80562-33-0), with molecular formula C46H78N8O10S and molecular weight 934.56 g/mol. IUPAC: (2S,6S)-2-[[3-hydroxy-1-[[1-[[3-hydroxy-6-methyl-1-oxo-1-[2-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]ethylamino]heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3,7-dimethyl-6-(3-methylbutanoylamino)-5-oxooctanamide.
Chemical Property Profile of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol
Property Insights of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol
The XLogP value of 1.64966 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Pepstatinyl-S-bimanyl-2-aminoethanethiol. The TPSA of 272.01 Ų indicates high polarity, suggesting N-Pepstatinyl-S-bimanyl-2-aminoethanethiol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-Pepstatinyl-S-bimanyl-2-aminoethanethiol has 8 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol?
The CAS number of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol is 80562-33-0.
What is the molecular formula of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol?
The molecular formula of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol is C46H78N8O10S.
What is the molecular weight of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol?
The molecular weight of N-Pepstatinyl-S-bimanyl-2-aminoethanethiol is 934.56 g/mol.
Where can I buy N-Pepstatinyl-S-bimanyl-2-aminoethanethiol?
You can request a quote for N-Pepstatinyl-S-bimanyl-2-aminoethanethiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Pepstatinyl-S-bimanyl-2-aminoethanethiol?
Yes, KEHONG BIO provides custom synthesis services for N-Pepstatinyl-S-bimanyl-2-aminoethanethiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.