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]-N-(4-ethylphenyl)benzamide

• ChemBase ID: 215286
• Molecular Formular: C34H28N4O3
• Molecular Mass: 540.61112
• Monoisotopic Mass: 540.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)CC)cccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H28N4O3/c1-2-21-16-18-23(19-17-21)35-32(39)25-13-7-9-15-28(25)38-33(40)29-20-26-24-12-6-8-14-27(24)36-30(26)31(37(29)34(38)41)22-10-4-3-5-11-22/h3-19,29,31,36H,2,20H2,1H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: VHCDGIPELYULCQ-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-(4-ethylphenyl)benzamide
• IUPAC Traditional name: 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]-N-(4-ethylphenyl)benzamide

Database IDs

• PubChem SID: 164271196
• PubChem CID: 16405895

CALCULATED PROPERTIES

• Acid pKa: 11.734723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.484286
• LogD (pH = 7.4): 6.484267
• Log P: 6.4842863
• Molar Refractivity: 158.7071 cm^3
• Polarizability: 61.094463 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