2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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: 210315
• Molecular Formular: C37H34N4O3
• Molecular Mass: 582.69086
• Monoisotopic Mass: 582.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccccc2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C37H34N4O3/c1-23(2)25-16-18-26(19-17-25)34-33-29(27-12-6-8-14-30(27)39-33)22-32-36(43)41(37(44)40(32)34)31-15-9-7-13-28(31)35(42)38-21-20-24-10-4-3-5-11-24/h3-19,23,32,34,39H,20-22H2,1-2H3,(H,38,42)/t32-,34?/m0/s1
• InChIKey: PTPUVRYEOVYBAW-TXEYEHERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164266225
• PubChem CID: 16403229

CALCULATED PROPERTIES

• Acid pKa: 12.893229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.766871
• LogD (pH = 7.4): 6.7668695
• Log P: 6.766871
• Molar Refractivity: 171.0649 cm^3
• Polarizability: 66.4421 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds