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

• ChemBase ID: 212596
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCC(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC(C)C
• InChI: InChI=1S/C31H30N4O4/c1-18(2)17-32-29(36)22-9-5-7-11-25(22)35-30(37)26-16-23-21-8-4-6-10-24(21)33-27(23)28(34(26)31(35)38)19-12-14-20(39-3)15-13-19/h4-15,18,26,28,33H,16-17H2,1-3H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: JEPAKVWEONWRNT-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(4-methoxyphenyl)-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-(2-methylpropyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(4-methoxyphenyl)-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-(2-methylpropyl)benzamide

Database IDs

• PubChem SID: 164268506
• PubChem CID: 16404551

CALCULATED PROPERTIES

• Acid pKa: 12.8932905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5953593
• LogD (pH = 7.4): 4.5953584
• Log P: 4.59536
• Molar Refractivity: 147.7139 cm^3
• Polarizability: 57.573345 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds