N-cyclooctyl-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]benzamide

• ChemBase ID: 210491
• Molecular Formular: C34H34N4O3
• Molecular Mass: 546.65876
• Monoisotopic Mass: 546.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NC2CCCCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)NC1CCCCCCC1
• InChI: InChI=1S/C34H34N4O3/c39-32(35-23-15-7-2-1-3-8-16-23)25-18-10-12-20-28(25)38-33(40)29-21-26-24-17-9-11-19-27(24)36-30(26)31(37(29)34(38)41)22-13-5-4-6-14-22/h4-6,9-14,17-20,23,29,31,36H,1-3,7-8,15-16,21H2,(H,35,39)/t29-,31?/m0/s1
• InChIKey: ZVUWUIGQUGIOLH-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-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]benzamide
• IUPAC Traditional name: N-cyclooctyl-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]benzamide

Database IDs

• PubChem SID: 164266401
• PubChem CID: 16403319

CALCULATED PROPERTIES

• Acid pKa: 12.898929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.197135
• LogD (pH = 7.4): 6.197134
• Log P: 6.1971354
• Molar Refractivity: 157.7227 cm^3
• Polarizability: 61.705994 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds