(2S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-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]butanamide

• ChemBase ID: 209204
• Molecular Formular: C27H28ClFN4O3
• Molecular Mass: 510.9876232
• Monoisotopic Mass: 510.18339668
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1c(F)cccc1Cl)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C27H28ClFN4O3/c1-15(2)22(24(34)30-13-11-18-19(28)8-6-9-20(18)29)33-25(35)27(3)23-17(12-14-32(27)26(33)36)16-7-4-5-10-21(16)31-23/h4-10,15,22,31H,11-14H2,1-3H3,(H,30,34)/t22-,27-/m0/s1
• InChIKey: YLDPSMHDWGTDBO-CUNXSJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-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]butanamide
• IUPAC Traditional name: (2S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-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]butanamide

Database IDs

• PubChem SID: 164265114
• PubChem CID: 16402658

CALCULATED PROPERTIES

• Acid pKa: 14.169916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5358357
• LogD (pH = 7.4): 4.5358357
• Log P: 4.5358357
• Molar Refractivity: 134.8661 cm^3
• Polarizability: 52.77323 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds