(2S)-N-[(3-chlorophenyl)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]propanamide

• ChemBase ID: 203145
• Molecular Formular: C24H23ClN4O3
• Molecular Mass: 450.91742
• Monoisotopic Mass: 450.1458683
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1cc(Cl)ccc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Clc1cccc(c1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C24H23ClN4O3/c1-14(21(30)26-13-15-6-5-7-16(25)12-15)29-22(31)24(2)20-18(10-11-28(24)23(29)32)17-8-3-4-9-19(17)27-20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,26,30)/t14-,24-/m0/s1
• InChIKey: QFYFVHRCQZYWLM-BSEYFRJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(3-chlorophenyl)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]propanamide
• IUPAC Traditional name: (2S)-N-[(3-chlorophenyl)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]propanamide

Database IDs

• PubChem SID: 164259055
• PubChem CID: 16400561

CALCULATED PROPERTIES

• Acid pKa: 14.394756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2169774
• LogD (pH = 7.4): 3.2169774
• Log P: 3.2169774
• Molar Refractivity: 120.8991 cm^3
• Polarizability: 47.56564 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds