(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-(2-phenylpropyl)pentanamide

• ChemBase ID: 210401
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCC(c1ccccc1)C)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCC(c1ccccc1)C)C
• InChI: InChI=1S/C29H34N4O3/c1-18(2)16-24(26(34)30-17-19(3)20-10-6-5-7-11-20)33-27(35)29(4)25-22(14-15-32(29)28(33)36)21-12-8-9-13-23(21)31-25/h5-13,18-19,24,31H,14-17H2,1-4H3,(H,30,34)/t19?,24-,29-/m0/s1
• InChIKey: PRZHJFGJOCZCII-YHWPQESISA-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-(2-phenylpropyl)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-(2-phenylpropyl)pentanamide

Database IDs

• PubChem SID: 164266311
• PubChem CID: 16403277

CALCULATED PROPERTIES

• Acid pKa: 14.875213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.520677
• LogD (pH = 7.4): 4.520677
• Log P: 4.520677
• Molar Refractivity: 138.9945 cm^3
• Polarizability: 54.913376 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds