(2S)-2-[(2S)-12-methoxy-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]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 206709
• Molecular Formular: C26H25F3N4O4
• Molecular Mass: 514.4963096
• Monoisotopic Mass: 514.18278996
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C26H25F3N4O4/c1-14(22(34)30-13-15-4-6-16(7-5-15)26(27,28)29)33-23(35)25(2)21-18(10-11-32(25)24(33)36)19-12-17(37-3)8-9-20(19)31-21/h4-9,12,14,31H,10-11,13H2,1-3H3,(H,30,34)/t14-,25-/m0/s1
• InChIKey: NOMDMUOYAWANBP-SXBQZSJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-12-methoxy-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]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: (2S)-2-[(2S)-12-methoxy-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]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide

Database IDs

• PubChem SID: 164262619
• PubChem CID: 16401670

CALCULATED PROPERTIES

• Acid pKa: 13.667015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3331099
• LogD (pH = 7.4): 3.3331096
• Log P: 3.3331099
• Molar Refractivity: 128.5312 cm^3
• Polarizability: 49.27423 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds