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

• ChemBase ID: 212741
• Molecular Formular: C33H34N4O3
• Molecular Mass: 534.64806
• Monoisotopic Mass: 534.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCCC)cccc1
• Canonical SMILES: CCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H34N4O3/c1-4-5-18-34-31(38)24-11-7-9-13-27(24)37-32(39)28-19-25-23-10-6-8-12-26(23)35-29(25)30(36(28)33(37)40)22-16-14-21(15-17-22)20(2)3/h6-17,20,28,30,35H,4-5,18-19H2,1-3H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: YKYBCFKROXLHPX-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)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-butyl-2-[(15S)-10-(4-isopropylphenyl)-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]benzamide

Database IDs

• PubChem SID: 164268651
• PubChem CID: 16404631

CALCULATED PROPERTIES

• Acid pKa: 12.893503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.077636
• LogD (pH = 7.4): 6.0776343
• Log P: 6.077636
• Molar Refractivity: 155.5709 cm^3
• Polarizability: 60.51488 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