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-(3-methylbutyl)benzamide

• ChemBase ID: 212252
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: CC(CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C31H30N4O3/c1-19(2)16-17-32-29(36)22-13-7-9-15-25(22)35-30(37)26-18-23-21-12-6-8-14-24(21)33-27(23)28(34(26)31(35)38)20-10-4-3-5-11-20/h3-15,19,26,28,33H,16-18H2,1-2H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: QQQQOZUUMIBPNM-QODXOHEASA-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-(3-methylbutyl)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-(3-methylbutyl)benzamide

Database IDs

• PubChem SID: 164268162
• PubChem CID: 16404346

CALCULATED PROPERTIES

• Acid pKa: 12.893495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1196456
• LogD (pH = 7.4): 5.1196446
• Log P: 5.1196456
• Molar Refractivity: 145.9287 cm^3
• Polarizability: 56.907 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