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]-N-[(4-methoxyphenyl)methyl]benzamide

• ChemBase ID: 215681
• Molecular Formular: C35H30N4O5
• Molecular Mass: 586.6365
• Monoisotopic Mass: 586.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cc1)N1C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C35H30N4O5/c1-43-25-15-7-21(8-16-25)20-36-33(40)23-9-13-24(14-10-23)38-34(41)30-19-28-27-5-3-4-6-29(27)37-31(28)32(39(30)35(38)42)22-11-17-26(44-2)18-12-22/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: SVAYERTXRFBHAV-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC Traditional name: 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]-N-[(4-methoxyphenyl)methyl]benzamide

Database IDs

• PubChem SID: 164271591
• PubChem CID: 16406246

CALCULATED PROPERTIES

• Acid pKa: 12.916219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.917858
• LogD (pH = 7.4): 4.917857
• Log P: 4.917858
• Molar Refractivity: 165.0455 cm^3
• Polarizability: 64.15536 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds