(2S)-N-[2-(4-fluorophenyl)ethyl]-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: 202648
• Molecular Formular: C25H25FN4O3
• Molecular Mass: 448.4894032
• Monoisotopic Mass: 448.1910689
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccc(F)cc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-9-17(26)10-8-16)30-23(32)25(2)21-19(12-14-29(25)24(30)33)18-5-3-4-6-20(18)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31)/t15-,25-/m0/s1
• InChIKey: YNRUNZYNJNHUAC-MQNRADLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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: 164258558
• PubChem CID: 16400278

CALCULATED PROPERTIES

• Acid pKa: 14.555587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0442958
• LogD (pH = 7.4): 3.0442958
• Log P: 3.0442958
• Molar Refractivity: 121.0657 cm^3
• Polarizability: 47.202545 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