2-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide

• ChemBase ID: 216102
• Molecular Formular: C37H34N4O3
• Molecular Mass: 582.69086
• Monoisotopic Mass: 582.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1)CCc1ccccc1
• InChI: InChI=1S/C37H34N4O3/c1-23-12-6-7-15-26(23)34-33-29(27-16-8-10-18-30(27)39-33)22-32-36(43)41(37(44)40(32)34)31-19-11-9-17-28(31)35(42)38-24(2)20-21-25-13-4-3-5-14-25/h3-19,24,32,34,39H,20-22H2,1-2H3,(H,38,42)/t24?,32-,34?/m0/s1
• InChIKey: NWKMENAQJRSDNM-QPQITGAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide

Database IDs

• PubChem SID: 164272012
• PubChem CID: 16406553

CALCULATED PROPERTIES

• Acid pKa: 12.899055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.8964267
• LogD (pH = 7.4): 6.8964257
• Log P: 6.896427
• Molar Refractivity: 170.9351 cm^3
• Polarizability: 66.44429 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds