4-[(15S)-10-(4-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: 215735
• Molecular Formular: C37H34N4O3
• Molecular Mass: 582.69086
• Monoisotopic Mass: 582.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NC(CCc2ccccc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1)CCc1ccccc1
• InChI: InChI=1S/C37H34N4O3/c1-23-12-16-26(17-13-23)34-33-30(29-10-6-7-11-31(29)39-33)22-32-36(43)40(37(44)41(32)34)28-20-18-27(19-21-28)35(42)38-24(2)14-15-25-8-4-3-5-9-25/h3-13,16-21,24,32,34,39H,14-15,22H2,1-2H3,(H,38,42)/t24?,32-,34?/m0/s1
• InChIKey: VHMCLONZXOFDIQ-QPQITGAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(15S)-10-(4-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: 4-[(15S)-10-(4-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: 164271645
• PubChem CID: 16406293

CALCULATED PROPERTIES

• Acid pKa: 12.91818
• 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: 66.441605 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