N-butyl-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]benzamide

• ChemBase ID: 203270
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCC)cccc1
• Canonical SMILES: CCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C26H28N4O4/c1-4-5-13-27-23(31)18-8-6-7-9-21(18)30-24(32)26(2)22-17(12-14-29(26)25(30)33)19-15-16(34-3)10-11-20(19)28-22/h6-11,15,28H,4-5,12-14H2,1-3H3,(H,27,31)/t26-/m0/s1
• InChIKey: LTYWECVTELCBHT-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-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]benzamide
• IUPAC Traditional name: N-butyl-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]benzamide

Database IDs

• PubChem SID: 164259180
• PubChem CID: 16400639

CALCULATED PROPERTIES

• Acid pKa: 14.088172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.323481
• LogD (pH = 7.4): 3.323481
• Log P: 3.323481
• Molar Refractivity: 128.2738 cm^3
• Polarizability: 49.823616 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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