N-[(4-chlorophenyl)methyl]-2-[(15S)-10-(3-methoxyphenyl)-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: 215331
• Molecular Formular: C34H27ClN4O4
• Molecular Mass: 591.05558
• Monoisotopic Mass: 590.17208304
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C34H27ClN4O4/c1-43-23-8-6-7-21(17-23)31-30-26(24-9-2-4-11-27(24)37-30)18-29-33(41)39(34(42)38(29)31)28-12-5-3-10-25(28)32(40)36-19-20-13-15-22(35)16-14-20/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: LJBQZHVESVLSKD-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-[(15S)-10-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164271241
• PubChem CID: 16405934

CALCULATED PROPERTIES

• Acid pKa: 12.891216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.679574
• LogD (pH = 7.4): 5.679573
• Log P: 5.679574
• Molar Refractivity: 163.3871 cm^3
• Polarizability: 63.500202 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds