N-benzyl-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: 215641
• Molecular Formular: C34H28N4O4
• Molecular Mass: 556.61052
• Monoisotopic Mass: 556.2110554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H28N4O4/c1-42-23-13-9-12-22(18-23)31-30-26(24-14-5-7-16-27(24)36-30)19-29-33(40)38(34(41)37(29)31)28-17-8-6-15-25(28)32(39)35-20-21-10-3-2-4-11-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: LTIYLEOWZVQMPV-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164271551
• PubChem CID: 16406210

CALCULATED PROPERTIES

• Acid pKa: 12.89173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0755296
• LogD (pH = 7.4): 5.075528
• Log P: 5.0755296
• Molar Refractivity: 158.5823 cm^3
• Polarizability: 61.64657 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