(2S)-N-(3,3-diphenylpropyl)-2-[(2S)-12-methoxy-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: 204490
• Molecular Formular: C33H34N4O4
• Molecular Mass: 550.64746
• Monoisotopic Mass: 550.25800559
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C33H34N4O4/c1-21(30(38)34-18-16-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23)37-31(39)33(2)29-26(17-19-36(33)32(37)40)27-20-24(41-3)14-15-28(27)35-29/h4-15,20-21,25,35H,16-19H2,1-3H3,(H,34,38)/t21-,33-/m0/s1
• InChIKey: GNLXDEDSHXHZGY-VTLMBFNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,3-diphenylpropyl)-2-[(2S)-12-methoxy-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)-12-methoxy-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: 164260400
• PubChem CID: 16401150

CALCULATED PROPERTIES

• Acid pKa: 15.047435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6093144
• LogD (pH = 7.4): 4.6093144
• Log P: 4.6093144
• Molar Refractivity: 156.5571 cm^3
• Polarizability: 61.497513 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds