(2S)-N-(2,2-diphenylethyl)-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: 202322
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC(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)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H30N4O3/c1-20(28(36)32-19-25(21-11-5-3-6-12-21)22-13-7-4-8-14-22)35-29(37)31(2)27-24(17-18-34(31)30(35)38)23-15-9-10-16-26(23)33-27/h3-16,20,25,33H,17-19H2,1-2H3,(H,32,36)/t20-,31-/m0/s1
• InChIKey: PMPANDGRNKWFKA-GEFUHLBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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: 164258232
• PubChem CID: 16400091

CALCULATED PROPERTIES

• Acid pKa: 14.852524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4003706
• LogD (pH = 7.4): 4.4003706
• Log P: 4.4003706
• Molar Refractivity: 145.4159 cm^3
• Polarizability: 57.146782 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds