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-[(4-methoxyphenyl)methyl]benzamide

• ChemBase ID: 208999
• Molecular Formular: C37H34N4O4
• Molecular Mass: 598.69026
• Monoisotopic Mass: 598.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C37H34N4O4/c1-22(2)24-14-16-25(17-15-24)34-33-29(27-8-4-6-10-30(27)39-33)20-32-36(43)41(37(44)40(32)34)31-11-7-5-9-28(31)35(42)38-21-23-12-18-26(45-3)19-13-23/h4-19,22,32,34,39H,20-21H2,1-3H3,(H,38,42)/t32-,34?/m0/s1
• InChIKey: LTRUGMFXHVQDRZ-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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]benzamide

Database IDs

• PubChem SID: 164264909
• PubChem CID: 16402542

CALCULATED PROPERTIES

• Acid pKa: 12.893096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.3205385
• LogD (pH = 7.4): 6.320537
• Log P: 6.3205385
• Molar Refractivity: 172.7731 cm^3
• Polarizability: 67.09765 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds