(2S)-N-(3,3-diphenylpropyl)-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]propanamide

• ChemBase ID: 202792
• Molecular Formular: C32H32N4O3
• Molecular Mass: 520.62148
• Monoisotopic Mass: 520.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H32N4O3/c1-21(29(37)33-19-17-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23)36-30(38)32(2)28-26(18-20-35(32)31(36)39)25-15-9-10-16-27(25)34-28/h3-16,21,24,34H,17-20H2,1-2H3,(H,33,37)/t21-,32-/m0/s1
• InChIKey: MXTJQBHWHSAZIO-MNAQKMTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,3-diphenylpropyl)-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]propanamide
• IUPAC Traditional name: (2S)-N-(3,3-diphenylpropyl)-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]propanamide

Database IDs

• PubChem SID: 164258702
• PubChem CID: 16400359

CALCULATED PROPERTIES

• Acid pKa: 14.870553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7669854
• LogD (pH = 7.4): 4.7669854
• Log P: 4.7669854
• Molar Refractivity: 150.0939 cm^3
• Polarizability: 58.991455 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