2-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide

• ChemBase ID: 215791
• Molecular Formular: C35H30N4O3
• Molecular Mass: 554.6377
• Monoisotopic Mass: 554.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1)NCCc1ccccc1
• InChI: InChI=1S/C35H30N4O3/c1-22-11-5-6-14-24(22)32-31-27(25-15-7-9-17-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-18-10-8-16-26(29)33(40)36-20-19-23-12-3-2-4-13-23/h2-18,30,32,37H,19-21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: NMJMFTXVNXQPMT-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(2-methylphenyl)-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-(2-phenylethyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(2-methylphenyl)-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-(2-phenylethyl)benzamide

Database IDs

• PubChem SID: 164271701
• PubChem CID: 16406343

CALCULATED PROPERTIES

• Acid pKa: 12.893181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.035283
• LogD (pH = 7.4): 6.035282
• Log P: 6.0352836
• Molar Refractivity: 161.9153 cm^3
• Polarizability: 62.7544 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds