2-[(15S)-10-methyl-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: 211418
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NCCc1ccccc1
• InChI: InChI=1S/C29H26N4O3/c1-18-26-22(20-11-5-7-13-23(20)31-26)17-25-28(35)33(29(36)32(18)25)24-14-8-6-12-21(24)27(34)30-16-15-19-9-3-2-4-10-19/h2-14,18,25,31H,15-17H2,1H3,(H,30,34)/t18?,25-/m0/s1
• InChIKey: OLEDVXQQZUTWEU-LYIYLXCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-methyl-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-methyl-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: 164267328
• PubChem CID: 16403855

CALCULATED PROPERTIES

• Acid pKa: 12.917786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1541967
• LogD (pH = 7.4): 4.1541953
• Log P: 4.1541967
• Molar Refractivity: 137.0101 cm^3
• Polarizability: 53.223465 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds