2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methylphenyl)methyl]benzamide

• ChemBase ID: 214825
• Molecular Formular: C34H27ClN4O3
• Molecular Mass: 575.05618
• Monoisotopic Mass: 574.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)C)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C34H27ClN4O3/c1-20-13-15-21(16-14-20)19-36-32(40)25-10-3-5-12-28(25)39-33(41)29-18-26-24-9-2-4-11-27(24)37-30(26)31(38(29)34(39)42)22-7-6-8-23(35)17-22/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: VEFOKRRSBBEULE-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-chlorophenyl)-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]-N-[(4-methylphenyl)methyl]benzamide

Database IDs

• PubChem SID: 164270735
• PubChem CID: 16405496

CALCULATED PROPERTIES

• Acid pKa: 12.892792
• 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: 62.75025 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