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

• ChemBase ID: 213287
• Molecular Formular: C34H36N4O3
• Molecular Mass: 548.67464
• Monoisotopic Mass: 548.27874103
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCC(CC)CCCC)cccc1
• Canonical SMILES: CCCCC(CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)CC
• InChI: InChI=1S/C34H36N4O3/c1-3-5-13-22(4-2)21-35-32(39)25-17-10-12-19-28(25)38-33(40)29-20-26-24-16-9-11-18-27(24)36-30(26)31(37(29)34(38)41)23-14-7-6-8-15-23/h6-12,14-19,22,29,31,36H,3-5,13,20-21H2,1-2H3,(H,35,39)/t22?,29-,31?/m0/s1
• InChIKey: VYDQKSRMTLRREF-UFTDFEHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-10-phenyl-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-ethylhexyl)benzamide
• IUPAC Traditional name: 2-[(15S)-12,14-dioxo-10-phenyl-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-ethylhexyl)benzamide

Database IDs

• PubChem SID: 164269197
• PubChem CID: 16404974

CALCULATED PROPERTIES

• Acid pKa: 12.893273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.5313053
• LogD (pH = 7.4): 6.5313044
• Log P: 6.5313053
• Molar Refractivity: 159.6547 cm^3
• Polarizability: 62.439583 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds