(2S)-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]-N-[(4-methylphenyl)methyl]pentanamide

• ChemBase ID: 209433
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCc1ccc(cc1)C)CC(C)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C28H32N4O3/c1-17(2)15-23(25(33)29-16-19-11-9-18(3)10-12-19)32-26(34)28(4)24-21(13-14-31(28)27(32)35)20-7-5-6-8-22(20)30-24/h5-12,17,23,30H,13-16H2,1-4H3,(H,29,33)/t23-,28-/m0/s1
• InChIKey: RFOSIQNCWLNPCZ-FIPFOOKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]-N-[(4-methylphenyl)methyl]pentanamide
• IUPAC Traditional name: (2S)-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]-N-[(4-methylphenyl)methyl]pentanamide

Database IDs

• PubChem SID: 164265343
• PubChem CID: 16402775

CALCULATED PROPERTIES

• Acid pKa: 14.82577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.380464
• LogD (pH = 7.4): 4.380464
• Log P: 4.380464
• Molar Refractivity: 134.8091 cm^3
• Polarizability: 52.99021 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds