(2S)-N-[2-(4-fluorophenyl)ethyl]-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]propanamide

• ChemBase ID: 207377
• Molecular Formular: C26H27FN4O4
• Molecular Mass: 478.5153832
• Monoisotopic Mass: 478.20163358
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccc(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)NCCc1ccc(cc1)F)C
• InChI: InChI=1S/C26H27FN4O4/c1-15(23(32)28-12-10-16-4-6-17(27)7-5-16)31-24(33)26(2)22-19(11-13-30(26)25(31)34)20-14-18(35-3)8-9-21(20)29-22/h4-9,14-15,29H,10-13H2,1-3H3,(H,28,32)/t15-,26-/m0/s1
• InChIKey: NZRYVUZCFKOPIU-HAWMADMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-fluorophenyl)ethyl]-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]propanamide
• IUPAC Traditional name: (2S)-N-[2-(4-fluorophenyl)ethyl]-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]propanamide

Database IDs

• PubChem SID: 164263287
• PubChem CID: 16401830

CALCULATED PROPERTIES

• Acid pKa: 14.570579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8866246
• LogD (pH = 7.4): 2.8866246
• Log P: 2.8866246
• Molar Refractivity: 127.5289 cm^3
• Polarizability: 49.733765 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds