N-benzyl-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: 212855
• Molecular Formular: C33H26N4O3
• Molecular Mass: 526.58454
• Monoisotopic Mass: 526.20049071
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)NCc1ccccc1
• InChI: InChI=1S/C33H26N4O3/c38-31(34-20-21-11-3-1-4-12-21)24-16-8-10-18-27(24)37-32(39)28-19-25-23-15-7-9-17-26(23)35-29(25)30(36(28)33(37)40)22-13-5-2-6-14-22/h1-18,28,30,35H,19-20H2,(H,34,38)/t28-,30?/m0/s1
• InChIKey: ZMMZFLLWYFRRRQ-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164268765
• PubChem CID: 16404705

CALCULATED PROPERTIES

• Acid pKa: 12.891738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2332006
• LogD (pH = 7.4): 5.2331996
• Log P: 5.233201
• Molar Refractivity: 152.1191 cm^3
• Polarizability: 59.141537 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds