Basic information
- Standard SMILES
O=C(Nc1ccc(C[C@H](NC(=O)C2(Cc3ccccc3)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl- InChIKey
MJAFJKKZYWUVCN-DEOSSOPVSA-N- Molecular formula
- C29H28Cl2N2O4
- Average molar mass
- 539.4 g/mol
- Monoisotopic mass
- 538.1426128
Names & identifiers
- Preferred name
- (S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
- IUPAC
- (2S)-2-[(1-benzylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
Names & synonyms
CHEMBL419666SCHEMBL6626685MJAFJKKZYWUVCN-DEOSSOPVSA-NBDBM50116999(S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid4-[[(2,6-dichlorophenyl)carbonyl]amino]-N-[[1-(phenylmethyl)cyclopentyl]carbonyl]-L-phenylalanine
Database identifiers
- PubChem CID
- 10152817
- ChEMBL
CHEMBL419666- Nikkaji
- J1.800.889K
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 779
Related reactions
2 records
Compound notes
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