(2S)-N-(2,2-diphenylethyl)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide

• ChemBase ID: 208330
• Molecular Formular: C33H34N4O3
• Molecular Mass: 534.64806
• Monoisotopic Mass: 534.26309097
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C33H34N4O3/c1-21(2)28(30(38)34-20-26(22-12-6-4-7-13-22)23-14-8-5-9-15-23)37-31(39)33(3)29-25(18-19-36(33)32(37)40)24-16-10-11-17-27(24)35-29/h4-17,21,26,28,35H,18-20H2,1-3H3,(H,34,38)/t28-,33-/m0/s1
• InChIKey: QTOKJOXMNOQETQ-UVMMSNCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,2-diphenylethyl)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide
• IUPAC Traditional name: (2S)-N-(2,2-diphenylethyl)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide

Database IDs

• PubChem SID: 164264240
• PubChem CID: 16402197

CALCULATED PROPERTIES

• Acid pKa: 14.858001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.287866
• LogD (pH = 7.4): 5.287866
• Log P: 5.287866
• Molar Refractivity: 154.4115 cm^3
• Polarizability: 60.83557 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