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-(3-methylbutyl)benzamide

• ChemBase ID: 212553
• Molecular Formular: C32H32N4O4
• Molecular Mass: 536.62088
• Monoisotopic Mass: 536.24235552
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCC(C)C
• InChI: InChI=1S/C32H32N4O4/c1-19(2)15-16-33-30(37)23-12-5-7-14-26(23)36-31(38)27-18-24-22-11-4-6-13-25(22)34-28(24)29(35(27)32(36)39)20-9-8-10-21(17-20)40-3/h4-14,17,19,27,29,34H,15-16,18H2,1-3H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: MALYIZWGXHCFMS-BVOOQYFDSA-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-(3-methylbutyl)benzamide
• IUPAC Traditional 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-(3-methylbutyl)benzamide

Database IDs

• PubChem SID: 164268463
• PubChem CID: 16404527

CALCULATED PROPERTIES

• Acid pKa: 12.893488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.961974
• LogD (pH = 7.4): 4.961973
• Log P: 4.9619746
• Molar Refractivity: 152.3919 cm^3
• Polarizability: 59.416035 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