N-cyclooctyl-4-[(15S)-10-(4-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: 215218
• Molecular Formular: C35H36N4O4
• Molecular Mass: 576.68474
• Monoisotopic Mass: 576.27365565
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCCCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C35H36N4O4/c1-43-26-19-15-22(16-20-26)32-31-28(27-11-7-8-12-29(27)37-31)21-30-34(41)38(35(42)39(30)32)25-17-13-23(14-18-25)33(40)36-24-9-5-3-2-4-6-10-24/h7-8,11-20,24,30,32,37H,2-6,9-10,21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: FRMWKDMHTDIURF-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-4-[(15S)-10-(4-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-cyclooctyl-4-[(15S)-10-(4-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: 164271128
• PubChem CID: 16405840

CALCULATED PROPERTIES

• Acid pKa: 12.918118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.039463
• LogD (pH = 7.4): 6.039463
• Log P: 6.0394645
• Molar Refractivity: 164.1859 cm^3
• Polarizability: 64.211555 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds