N-[(2-chlorophenyl)methyl]-2-[(15S)-10-(4-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: 208331
• Molecular Formular: C34H27ClN4O3
• Molecular Mass: 575.05618
• Monoisotopic Mass: 574.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCc2c(Cl)cccc2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C34H27ClN4O3/c1-20-14-16-21(17-15-20)31-30-25(23-9-3-6-12-27(23)37-30)18-29-33(41)39(34(42)38(29)31)28-13-7-4-10-24(28)32(40)36-19-22-8-2-5-11-26(22)35/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: QQJUPHMYWRPAEE-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-2-[(15S)-10-(4-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-[(2-chlorophenyl)methyl]-2-[(15S)-10-(4-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: 164264241
• PubChem CID: 16402198

CALCULATED PROPERTIES

• Acid pKa: 12.88723
• 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: 62.754147 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