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

C29H32N6O6 — CID 155540142

IUPACbenzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C29H32N6O6/c1-39-15-8-16-40-24-18-21(26(30)36)17-23-25(24)35(28(33-23)34-27(37)22-11-5-6-12-31-22)14-7-13-32-29(38)41-19-20-9-3-2-4-10-20/h2-6,9-12,17-18H,7-8,13-16,19H2,1H3,(H2,30,36)(H,32,38)(H,33,34,37)
InChIKeyOZZHQBAJXQKFQO-UHFFFAOYSA-N
MW560.61 g/mol
LogP3.51
Rot. Bonds14

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

benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155540142) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
PubChem CID155540142
Molecular FormulaC29H32N6O6
Molecular Weight560.61 g/mol
Exact Mass560.24
IUPAC Namebenzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C29H32N6O6/c1-39-15-8-16-40-24-18-21(26(30)36)17-23-25(24)35(28(33-23)34-27(37)22-11-5-6-12-31-22)14-7-13-32-29(38)41-19-20-9-3-2-4-10-20/h2-6,9-12,17-18H,7-8,13-16,19H2,1H3,(H2,30,36)(H,32,38)(H,33,34,37)
InChIKeyOZZHQBAJXQKFQO-UHFFFAOYSA-N
XLogP3.51
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (CID 155540142) is benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is COCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The InChIKey is OZZHQBAJXQKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-39-15-8-16-40-24-18-21(26(30)36)17-23-25(24)35(28(33-23)34-27(37)22-11-5-6-12-31-22)14-7-13-32-29(38)41-19-20-9-3-2-4-10-20/h2-6,9-12,17-18H,7-8,13-16,19H2,1H3,(H2,30,36)(H,32,38)(H,33,34,37).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 560.61 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155540142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).