(2S)-N-butyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide

• ChemBase ID: 197217
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-2-3-12-26-24(31)21(14-18-8-5-4-6-9-18)27-25(32)28-15-19-13-20(17-28)22-10-7-11-23(30)29(22)16-19/h4-11,19-21H,2-3,12-17H2,1H3,(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
• InChIKey: YTGPCJHCAKRFAW-HKBOAZHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-butyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-butyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-3-phenylpropanamide

Database IDs

• PubChem SID: 164253127
• PubChem CID: 1750653

CALCULATED PROPERTIES

• Acid pKa: 14.854493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6639254
• LogD (pH = 7.4): 1.6639255
• Log P: 1.6639255
• Molar Refractivity: 125.8576 cm^3
• Polarizability: 47.4144 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds