(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
Basic information
- CAS
402956-79-0- Standard SMILES
CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O- InChIKey
FJMURYAHQAHNFH-FYSUGXIKSA-N- Molecular formula
- C39H57N9O8
- Average molar mass
- 779.9 g/mol
- Monoisotopic mass
- 779.43300981
Names & identifiers
- Preferred name
- (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
- 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
Names & synonyms
402956-79-0DTXSID80349287(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 acidL-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
Database identifiers
- CAS
402956-79-0- PubChem CID
- 644131
- DTXSID
DTXSID80349287
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 246 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 21
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,390
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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