(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Basic information
- CAS
757246-88-1- Standard SMILES
CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[nH]n1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1- InChIKey
LMWGIOSTWRBPBD-AQXWFNAUSA-N- Molecular formula
- C32H51N9O6
- Average molar mass
- 657.8 g/mol
- Monoisotopic mass
- 657.39623038
Names & identifiers
- Preferred name
- (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
- IUPAC
- (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Names & synonyms
757246-88-1AC1LD8MHDTXSID00349289Cyclopenta[c]pyrrole-1-carboxamide, N-(1H-tetrazol-5-ylacetyl)-L-isoleucyl-3-methyl-L-valyl-N-[1-[(cyclopropylamino)oxoacetyl]butyl]octahydro-, (1S,3aR,6aS)- (9CI)N-{(2S)-1-[(1S,3aR,6aS)-1-{[1-(Cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}-N~2~-[(2H-tetrazol-5-yl)acetyl]-L-isoleucinamide
Database identifiers
- CAS
757246-88-1- PubChem CID
- 644133
- DTXSID
DTXSID00349289
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 16
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,190
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Compound notes
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