3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-phenylbutan-2-yl)benzamide

• ChemBase ID: 203646
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC(CCc3ccccc3)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(NC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CCc1ccccc1
• InChI: InChI=1S/C31H30N4O3/c1-20(15-16-21-9-4-3-5-10-21)32-28(36)22-11-8-12-23(19-22)35-29(37)31(2)27-25(17-18-34(31)30(35)38)24-13-6-7-14-26(24)33-27/h3-14,19-20,33H,15-18H2,1-2H3,(H,32,36)/t20?,31-/m0/s1
• InChIKey: GYDBMYQIBRVVCT-NIWHYCETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-phenylbutan-2-yl)benzamide
• IUPAC Traditional name: 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-phenylbutan-2-yl)benzamide

Database IDs

• PubChem SID: 164259556
• PubChem CID: 16400846

CALCULATED PROPERTIES

• Acid pKa: 14.46826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.031531
• LogD (pH = 7.4): 5.0315313
• Log P: 5.0315313
• Molar Refractivity: 146.3244 cm^3
• Polarizability: 56.907444 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds