benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase ID: 168328
• Molecular Formular: C30H38N2O5
• Molecular Mass: 506.63312
• Monoisotopic Mass: 506.27807233
• SMILES: C(=O)([C@@H](N[C@H](CCc1ccccc1)C(=O)OCC)C)N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCC2
• Canonical SMILES: CCOC(=O)[C@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)OCc1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C30H38N2O5/c1-3-36-29(34)25(18-17-22-11-6-4-7-12-22)31-21(2)28(33)32-26-16-10-15-24(26)19-27(32)30(35)37-20-23-13-8-5-9-14-23/h4-9,11-14,21,24-27,31H,3,10,15-20H2,1-2H3/t21-,24-,25+,26-,27-/m0/s1
• InChIKey: RENMFAJWBVYHGL-UAEBTNLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• Synonyms: 2-[N-[(R)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanyl]-(1S,3S,5S)-2-azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester

Database IDs

• CAS Number: 1356382-68-7
• PubChem SID: 162262460
• PubChem CID: 13216864

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.779352
• LogD (pH = 7.4): 4.9484277
• Log P: 4.9510717
• Molar Refractivity: 140.5685 cm^3
• Polarizability: 55.87439 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil