benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate

C26H26N4O4 — CID 71660265

IUPACbenzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)OCc2ccccc2)c2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C26H26N4O4/c1-26(2,3)34-25(32)27-19-14-20-22(30-23(28-20)18-12-8-5-9-13-18)21(15-19)29-24(31)33-16-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyUOWSHRXFKMSDQZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.33
Rot. Bonds5

About benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate

benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate (PubChem CID 71660265) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate
PubChem CID71660265
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Namebenzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)OCc2ccccc2)c2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C26H26N4O4/c1-26(2,3)34-25(32)27-19-14-20-22(30-23(28-20)18-12-8-5-9-13-18)21(15-19)29-24(31)33-16-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyUOWSHRXFKMSDQZ-UHFFFAOYSA-N
XLogP6.33
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate?
The IUPAC name of benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate (CID 71660265) is benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)OCc2ccccc2)c2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate?
The InChIKey is UOWSHRXFKMSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26(2,3)34-25(32)27-19-14-20-22(30-23(28-20)18-12-8-5-9-13-18)21(15-19)29-24(31)33-16-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate?
benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate is sourced from PubChem (CID 71660265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).