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

• ChemBase ID: 196494
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCc4ccc(cc4)OC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O4/c1-16(2)23(24(31)26-12-17-7-9-20(33-3)10-8-17)27-25(32)28-13-18-11-19(15-28)21-5-4-6-22(30)29(21)14-18/h4-10,16,18-19,23H,11-15H2,1-3H3,(H,26,31)(H,27,32)/t18-,19+,23+/m1/s1
• InChIKey: QDLIFMQTKXJNQK-MSYCTHLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252404
• PubChem CID: 1801020

CALCULATED PROPERTIES

• Acid pKa: 14.548218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1379967
• LogD (pH = 7.4): 1.1379973
• Log P: 1.1379973
• Molar Refractivity: 127.4364 cm^3
• Polarizability: 48.101826 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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