(3S,3aS,6aR)-N-[1,2-dioxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-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-carboxamide
Basic information
- CAS
402956-84-7- 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](C)c1ccncc1- InChIKey
BKDGCMAGCCQTOD-VFQDYKJZSA-N- Molecular formula
- C37H56N10O6
- Average molar mass
- 736.9 g/mol
- Monoisotopic mass
- 736.43842954
Names & identifiers
- Preferred name
- (3S,3aS,6aR)-N-[1,2-dioxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-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-carboxamide
- IUPAC
- (3S,3aS,6aR)-N-[1,2-dioxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-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-carboxamide
Names & synonyms
402956-84-7AC1LD8OZDTXSID70349317(1S,3aR,6aS)-N-(1,2-Dioxo-1-{[(1S)-1-(pyridin-4-yl)ethyl]amino}hexan-3-yl)-2-{N-[5-(2H-tetrazol-5-yl)pentanoyl]-L-valyl-L-valyl}octahydrocyclopenta[c]pyrrole-1-carboxamideCyclopenta[c]pyrrole-1-carboxamide, N-[1-oxo-5-(1H-tetrazol-5-yl)pentyl]-L-valyl-L-valyloctahydro-N-[1-[oxo[[(1S)-1-(4-pyridinyl)ethyl]amino]acetyl]butyl]-, (1S,3aR,6aS)- (9CI)
Database identifiers
- CAS
402956-84-7- PubChem CID
- 644167
- DTXSID
DTXSID70349317
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,280
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Compound notes
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