(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
Basic information
- CAS
87679-43-4- Standard SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCC[C@@H]21- InChIKey
HDACQVRGBOVJII-ZDNSCYFHSA-N- Molecular formula
- C23H32N2O5
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.23112213
Overview
(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is a peptide.
Names & identifiers
- Preferred name
- (2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
- IUPAC
- (2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
Names & synonyms
(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acidNCGC00016955-01CAS-87333-19-5CHEMBL1315384CHEBI:94475DTXSID70110114387679-43-4BRD-K05111602-001-01-5Q27166335Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, [2S-[1[R*(R*)],2I+/-,3aI+/-,6aI(2)]]-
Database identifiers
- CAS
87679-43-4- PubChem CID
- 6604446
- DTXSID
DTXSID701101143- ChEMBL
CHEMBL1315384- ChEBI
CHEBI:94475
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 619
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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