![(2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid structure](/static/products/4029/402956-79-0.webp)
(2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid
TL;DR: (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid (CAS 402956-79-0) is a chemical compound with molecular formula C39H57N9O8 and molecular weight 779.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
Also Known As: (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid, (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid, (2S)-2-{[3-({(1S,3aR,6aS)-2-[(2S)-3-Methyl-2-{[(2S)-3-methyl-2-{[5-(2H-tetrazol-5-yl)pentanoyl]amino}butanoyl]amino}butanoyl]octahydrocyclopenta[c]pyrrole-1-carbonyl}amino)-2-oxohexanoyl]amino}-3-phenylpropanoic acid, L-Phenylalanine, N-[1-oxo-5-(1H-tetrazol-5-yl)pentyl]-L-valyl-L-valyl-(1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carbonyl-3-amino-2-oxohexanoyl- (9CI), N-{2-Oxo-3-[(1S,3aR,6aS)-2-{N-[5-(2H-tetrazol-5-yl)pentanoyl]-L-valyl-L-valyl}octahydrocyclopenta[c]pyrrole-1-carboxamido]hexanoyl}-L-phenylalanine
| Molecular Formula | C39H57N9O8 |
|---|---|
| Molecular Weight | 779.43 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 246.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 21 |
| Exact Mass | 779.433 |
| Heavy Atoms | 56 |
| Complexity | 1390.0 |
Chemical Identifiers
| CAS Number | 402956-79-0 |
|---|---|
| SMILES | CCCC(C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC4=NNN=N4 |
| InChIKey | FJMURYAHQAHNFH-FYSUGXIKSA-N |
Product Overview
(2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid (CAS 402956-79-0), with molecular formula C39H57N9O8 and molecular weight 779.43 g/mol. IUPAC: (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.
Chemical Property Profile of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid
Property Insights of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid
The XLogP value of 4.1 indicates that (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 246.0 Ų indicates high polarity, suggesting (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid has 6 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid?
The CAS number of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid is 402956-79-0.
What is the molecular formula of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid?
The molecular formula of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid is C39H57N9O8.
What is the molecular weight of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid?
The molecular weight of (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid is 779.43 g/mol.
Where can I buy (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid?
You can request a quote for (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid?
Yes, KEHONG BIO provides custom synthesis services for (2S)-2-[[3-[[(1S,5R,8S)-7-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]7-azabicyclo[3.3.0]octane-8-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.