(2S)-N-[4-(benzyloxy)phenyl]-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: 195612
• Molecular Formular: C30H34N4O4
• Molecular Mass: 514.61536
• Monoisotopic Mass: 514.25800559
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(OCc5ccccc5)cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc(cc1)OCc1ccccc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C30H34N4O4/c1-20(2)28(29(36)31-24-11-13-25(14-12-24)38-19-21-7-4-3-5-8-21)32-30(37)33-16-22-15-23(18-33)26-9-6-10-27(35)34(26)17-22/h3-14,20,22-23,28H,15-19H2,1-2H3,(H,31,36)(H,32,37)/t22-,23+,28+/m1/s1
• InChIKey: XLJLOSSTBOTULD-IWHLBADBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(benzyloxy)phenyl]-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-(benzyloxy)phenyl]-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: 164251522
• PubChem CID: 1799006

CALCULATED PROPERTIES

• Acid pKa: 13.687484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.155565
• LogD (pH = 7.4): 3.1555655
• Log P: 3.1555657
• Molar Refractivity: 148.9948 cm^3
• Polarizability: 55.82544 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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