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

• ChemBase ID: 195264
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCC(C)C)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1)C
• InChI: InChI=1S/C25H32N4O3/c1-17(2)13-26-24(31)21(12-18-7-4-3-5-8-18)27-25(32)28-14-19-11-20(16-28)22-9-6-10-23(30)29(22)15-19/h3-10,17,19-21H,11-16H2,1-2H3,(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
• InChIKey: YGNLDEWVSYNWNH-HKBOAZHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methylpropyl)-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-(2-methylpropyl)-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: 164251174
• PubChem CID: 1748591

CALCULATED PROPERTIES

• Acid pKa: 14.852697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5843296
• LogD (pH = 7.4): 1.5843297
• Log P: 1.5843297
• Molar Refractivity: 125.7282 cm^3
• Polarizability: 47.4144 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