4-[(2S)-3-phenyl-2-[(pyrrolidine-1-carbonyl)amino]propanamido]benzamide

• ChemBase ID: 224295
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(N[C@H](C(=O)Nc1ccc(C(=O)N)cc1)Cc1ccccc1)N1CCCC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)N1CCCC1)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H24N4O3/c22-19(26)16-8-10-17(11-9-16)23-20(27)18(14-15-6-2-1-3-7-15)24-21(28)25-12-4-5-13-25/h1-3,6-11,18H,4-5,12-14H2,(H2,22,26)(H,23,27)(H,24,28)/t18-/m0/s1
• InChIKey: JJUONAFMPPFWTL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-3-phenyl-2-[(pyrrolidine-1-carbonyl)amino]propanamido]benzamide
• IUPAC Traditional name: 4-[(2S)-3-phenyl-2-(pyrrolidine-1-carbonylamino)propanamido]benzamide

Database IDs

• PubChem SID: 164280205
• PubChem CID: 51052271

CALCULATED PROPERTIES

• Acid pKa: 12.800485
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7010078
• LogD (pH = 7.4): 1.7010063
• Log P: 1.701008
• Molar Refractivity: 107.9269 cm^3
• Polarizability: 40.309002 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds