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-octylbenzamide

• ChemBase ID: 202471
• Molecular Formular: C30H36N4O4
• Molecular Mass: 516.63124
• Monoisotopic Mass: 516.27365565
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCCCCCC)cccc1
• Canonical SMILES: CCCCCCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C30H36N4O4/c1-4-5-6-7-8-11-17-31-27(35)22-12-9-10-13-25(22)34-28(36)30(2)26-21(16-18-33(30)29(34)37)23-19-20(38-3)14-15-24(23)32-26/h9-10,12-15,19,32H,4-8,11,16-18H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: OBGKIAMSDPWRLM-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-octylbenzamide
• IUPAC Traditional name: 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-octylbenzamide

Database IDs

• PubChem SID: 164258381
• PubChem CID: 16400173

CALCULATED PROPERTIES

• Acid pKa: 14.088169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.1017556
• LogD (pH = 7.4): 5.1017556
• Log P: 5.1017556
• Molar Refractivity: 146.6778 cm^3
• Polarizability: 57.188614 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds