(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Basic information
- CAS
402957-69-1- 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)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1- InChIKey
WTPASGXFZGYHCW-FXFZCJGRSA-N- Molecular formula
- C34H53N9O6
- Average molar mass
- 683.8 g/mol
- Monoisotopic mass
- 683.41188044
Names & identifiers
- Preferred name
- (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
- IUPAC
- (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Names & synonyms
402957-69-1AC1LD8MKSCHEMBL13350519DTXSID10349290(1S,3aR,6aS)-2-(N-{(2S)-2-Cyclohexyl-2-[2-(2H-tetrazol-5-yl)acetamido]acetyl}-3-methyl-L-valyl)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamideCyclopenta[c]pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(1H-tetrazol-5-ylacetyl)glycyl-3-methyl-L-valyl-N-[1-[(cyclopropylamino)oxoacetyl]butyl]octahydro-, (1S,3aR,6aS)- (9CI)
Database identifiers
- CAS
402957-69-1- PubChem CID
- 644134
- DTXSID
DTXSID10349290
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 15
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,250
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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