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-[2-(4-methoxyphenyl)ethyl]benzamide

• ChemBase ID: 202350
• Molecular Formular: C31H30N4O5
• Molecular Mass: 538.5937
• Monoisotopic Mass: 538.22162008
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C31H30N4O5/c1-31-27-22(24-18-21(40-3)12-13-25(24)33-27)15-17-34(31)30(38)35(29(31)37)26-7-5-4-6-23(26)28(36)32-16-14-19-8-10-20(39-2)11-9-19/h4-13,18,33H,14-17H2,1-3H3,(H,32,36)/t31-/m0/s1
• InChIKey: ISTCCWJZHAFKJY-HKBQPEDESA-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-[2-(4-methoxyphenyl)ethyl]benzamide
• 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-[2-(4-methoxyphenyl)ethyl]benzamide

Database IDs

• PubChem SID: 164258260
• PubChem CID: 6570457

CALCULATED PROPERTIES

• Acid pKa: 14.0838585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.855045
• LogD (pH = 7.4): 3.855045
• Log P: 3.855045
• Molar Refractivity: 150.231 cm^3
• Polarizability: 58.250957 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds