(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-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
402956-81-4- 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)NC1CC1- InChIKey
JDKPACVVYSUOMU-QKEUQUPTSA-N- Molecular formula
- C33H53N9O6
- Average molar mass
- 671.8 g/mol
- Monoisotopic mass
- 671.41188044
Names & identifiers
- Preferred name
- (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-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-(cyclopropylamino)-1,2-dioxohexan-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
402956-81-4AC1LD8M2DTXSID00349284(1S,3aR,6aS)-N-[1-(Cyclopropylamino)-1,2-dioxohexan-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-valyl-N-[1-[(cyclopropylamino)oxoacetyl]butyl]octahydro-, (1S,3aR,6aS)- (9CI)
Database identifiers
- CAS
402956-81-4- PubChem CID
- 644128
- DTXSID
DTXSID00349284
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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