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]-N-[4-(propan-2-yl)phenyl]benzamide

• ChemBase ID: 215184
• Molecular Formular: C36H32N4O4
• Molecular Mass: 584.66368
• Monoisotopic Mass: 584.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)C(C)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C36H32N4O4/c1-21(2)22-15-17-24(18-16-22)37-34(41)27-12-5-7-14-30(27)40-35(42)31-20-28-26-11-4-6-13-29(26)38-32(28)33(39(31)36(40)43)23-9-8-10-25(19-23)44-3/h4-19,21,31,33,38H,20H2,1-3H3,(H,37,41)/t31-,33?/m0/s1
• InChIKey: NXOGXYYJQUMYKN-MOJIJOCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-[4-(propan-2-yl)phenyl]benzamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-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: 164271094
• PubChem CID: 16405807

CALCULATED PROPERTIES

• Acid pKa: 11.709211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.6136336
• LogD (pH = 7.4): 6.6136136
• Log P: 6.613634
• Molar Refractivity: 169.7189 cm^3
• Polarizability: 65.44074 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