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

• ChemBase ID: 198204
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-2-11-25-23(30)20(13-17-7-4-3-5-8-17)26-24(31)27-14-18-12-19(16-27)21-9-6-10-22(29)28(21)15-18/h3-10,18-20H,2,11-16H2,1H3,(H,25,30)(H,26,31)/t18-,19+,20+/m1/s1
• InChIKey: UPLKHHPGLRIOGG-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254114
• PubChem CID: 1752694

CALCULATED PROPERTIES

• Acid pKa: 14.823205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2193568
• LogD (pH = 7.4): 1.2193569
• Log P: 1.2193569
• Molar Refractivity: 121.2566 cm^3
• Polarizability: 45.57499 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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