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

• ChemBase ID: 215326
• Molecular Formular: C34H27ClN4O3
• Molecular Mass: 575.05618
• Monoisotopic Mass: 574.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H27ClN4O3/c1-20-8-2-3-9-23(20)31-30-26(24-10-4-6-12-27(24)37-30)18-29-33(41)39(34(42)38(29)31)28-13-7-5-11-25(28)32(40)36-19-21-14-16-22(35)17-15-21/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: TWDHQBBYXULLPL-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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: 164271236
• PubChem CID: 16405929

CALCULATED PROPERTIES

• Acid pKa: 12.891176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.350667
• LogD (pH = 7.4): 6.3506656
• Log P: 6.350667
• Molar Refractivity: 161.9651 cm^3
• Polarizability: 62.749825 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds