N-[3-(1H-imidazol-1-yl)propyl]-2-[(2S)-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: 202761
• Molecular Formular: C27H26N6O3
• Molecular Mass: 482.53374
• Monoisotopic Mass: 482.20663872
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCn2cncc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCCn1cncc1
• InChI: InChI=1S/C27H26N6O3/c1-27-23-19(18-7-2-4-9-21(18)30-23)11-15-32(27)26(36)33(25(27)35)22-10-5-3-8-20(22)24(34)29-12-6-14-31-16-13-28-17-31/h2-5,7-10,13,16-17,30H,6,11-12,14-15H2,1H3,(H,29,34)/t27-/m0/s1
• InChIKey: FCBYICPKNIPZNQ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-[(2S)-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-[3-(imidazol-1-yl)propyl]-2-[(2S)-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: 164258671
• PubChem CID: 16400340

CALCULATED PROPERTIES

• Acid pKa: 14.060323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5913037
• LogD (pH = 7.4): 2.0554745
• Log P: 2.12414
• Molar Refractivity: 134.7429 cm^3
• Polarizability: 51.874092 Å^3
• Polar Surface Area: 103.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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