(2S)-N-cyclopropyl-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: 208709
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NC1CC1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC1CC1)C
• InChI: InChI=1S/C23H28N4O3/c1-13(2)12-18(20(28)24-14-8-9-14)27-21(29)23(3)19-16(10-11-26(23)22(27)30)15-6-4-5-7-17(15)25-19/h4-7,13-14,18,25H,8-12H2,1-3H3,(H,24,28)/t18-,23-/m0/s1
• InChIKey: GIBHYPWRHVQSIL-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-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-cyclopropyl-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: 164264619
• PubChem CID: 7093322

CALCULATED PROPERTIES

• Acid pKa: 14.816026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6081343
• LogD (pH = 7.4): 2.6081343
• Log P: 2.6081343
• Molar Refractivity: 112.3665 cm^3
• Polarizability: 44.58539 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds