4-[(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-pentylbenzamide

• ChemBase ID: 203326
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCCCCC)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: CCCCCNC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C27H30N4O4/c1-4-5-6-14-28-24(32)17-7-9-18(10-8-17)31-25(33)27(2)23-20(13-15-30(27)26(31)34)21-16-19(35-3)11-12-22(21)29-23/h7-12,16,29H,4-6,13-15H2,1-3H3,(H,28,32)/t27-/m0/s1
• InChIKey: LLLSZBJHHORVFD-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(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-pentylbenzamide
• IUPAC Traditional name: 4-[(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-pentylbenzamide

Database IDs

• PubChem SID: 164259236
• PubChem CID: 16400672

CALCULATED PROPERTIES

• Acid pKa: 14.516479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7680495
• LogD (pH = 7.4): 3.7680497
• Log P: 3.7680497
• Molar Refractivity: 132.8748 cm^3
• Polarizability: 51.66202 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds