benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

C26H26N6O5 — CID 155534270

IUPACbenzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C26H26N6O5/c1-36-21-15-18(23(27)33)14-20-22(21)32(25(30-20)31-24(34)19-10-5-6-11-28-19)13-7-12-29-26(35)37-16-17-8-3-2-4-9-17/h2-6,8-11,14-15H,7,12-13,16H2,1H3,(H2,27,33)(H,29,35)(H,30,31,34)
InChIKeyNQLBMNVGWZHBCC-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.11
Rot. Bonds10

About benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155534270) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
PubChem CID155534270
Molecular FormulaC26H26N6O5
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC Namebenzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C26H26N6O5/c1-36-21-15-18(23(27)33)14-20-22(21)32(25(30-20)31-24(34)19-10-5-6-11-28-19)13-7-12-29-26(35)37-16-17-8-3-2-4-9-17/h2-6,8-11,14-15H,7,12-13,16H2,1H3,(H2,27,33)(H,29,35)(H,30,31,34)
InChIKeyNQLBMNVGWZHBCC-UHFFFAOYSA-N
XLogP3.11
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (CID 155534270) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The InChIKey is NQLBMNVGWZHBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-36-21-15-18(23(27)33)14-20-22(21)32(25(30-20)31-24(34)19-10-5-6-11-28-19)13-7-12-29-26(35)37-16-17-8-3-2-4-9-17/h2-6,8-11,14-15H,7,12-13,16H2,1H3,(H2,27,33)(H,29,35)(H,30,31,34).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 502.53 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155534270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).