(2S)-N-[2-(3-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: 208157
• Molecular Formular: C27H29FN4O3
• Molecular Mass: 476.5425632
• Monoisotopic Mass: 476.22236903
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1cc(F)ccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C27H29FN4O3/c1-16(2)22(24(33)29-13-11-17-7-6-8-18(28)15-17)32-25(34)27(3)23-20(12-14-31(27)26(32)35)19-9-4-5-10-21(19)30-23/h4-10,15-16,22,30H,11-14H2,1-3H3,(H,29,33)/t22-,27-/m0/s1
• InChIKey: LYPHAHBLQXCEMI-CUNXSJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3-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-(3-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: 164264067
• PubChem CID: 16402108

CALCULATED PROPERTIES

• Acid pKa: 14.599134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.931791
• LogD (pH = 7.4): 3.931791
• Log P: 3.931791
• Molar Refractivity: 130.0613 cm^3
• Polarizability: 50.880028 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds