(2S)-N-(3,3-diphenylpropyl)-4-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]pentanamide

• ChemBase ID: 213027
• Molecular Formular: C35H38N4O3
• Molecular Mass: 562.70122
• Monoisotopic Mass: 562.2943911
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C35H38N4O3/c1-23(2)22-30(32(40)36-20-18-26(24-12-6-4-7-13-24)25-14-8-5-9-15-25)39-33(41)35(3)31-28(19-21-38(35)34(39)42)27-16-10-11-17-29(27)37-31/h4-17,23,26,30,37H,18-22H2,1-3H3,(H,36,40)/t30-,35-/m0/s1
• InChIKey: WKRCOUSNTLKAPD-QGRQJHSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,3-diphenylpropyl)-4-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]pentanamide
• IUPAC Traditional name: (2S)-N-(3,3-diphenylpropyl)-4-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]pentanamide

Database IDs

• PubChem SID: 164268937
• PubChem CID: 16404808

CALCULATED PROPERTIES

• Acid pKa: 14.883998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0210958
• LogD (pH = 7.4): 6.0210958
• Log P: 6.0210958
• Molar Refractivity: 163.7675 cm^3
• Polarizability: 64.525276 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds