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]acetic acid
Basic information
- CAS
402956-80-3- 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)NCC(=O)O- InChIKey
LPFSBKQQHSXLLJ-SSTHCQSCSA-N- Molecular formula
- C32H51N9O8
- Average molar mass
- 689.8 g/mol
- Monoisotopic mass
- 689.38605962
Names & identifiers
- Preferred name
- 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]acetic acid
- IUPAC
- 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]acetic acid
Names & synonyms
402956-80-3AC1LD8M8DTXSID20349286Glycine, 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}glycine
Database identifiers
- CAS
402956-80-3- PubChem CID
- 644130
- DTXSID
DTXSID20349286
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 246 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 19
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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