2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide

C25H38N6O4 — CID 46890117

IUPAC2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc2n1CCN1CCCC1
InChIInChI=1S/C25H38N6O4/c1-2-3-9-22-27-20-18-19(11-12-21(20)31(22)17-16-30-14-7-8-15-30)24(33)28-25(34)26-13-6-4-5-10-23(32)29-35/h11-12,18,35H,2-10,13-17H2,1H3,(H,29,32)(H2,26,28,33,34)
InChIKeyRYJVQXRRTHIVGC-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.98
Rot. Bonds13

About 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide

2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 46890117) has the molecular formula C25H38N6O4 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
PubChem CID46890117
Molecular FormulaC25H38N6O4
Molecular Weight486.62 g/mol
Exact Mass486.30
IUPAC Name2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc2n1CCN1CCCC1
InChIInChI=1S/C25H38N6O4/c1-2-3-9-22-27-20-18-19(11-12-21(20)31(22)17-16-30-14-7-8-15-30)24(33)28-25(34)26-13-6-4-5-10-23(32)29-35/h11-12,18,35H,2-10,13-17H2,1H3,(H,29,32)(H2,26,28,33,34)
InChIKeyRYJVQXRRTHIVGC-UHFFFAOYSA-N
XLogP2.98
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide (CID 46890117) is 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide is CCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc2n1CCN1CCCC1.
What is the InChIKey of 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is RYJVQXRRTHIVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O4/c1-2-3-9-22-27-20-18-19(11-12-21(20)31(22)17-16-30-14-7-8-15-30)24(33)28-25(34)26-13-6-4-5-10-23(32)29-35/h11-12,18,35H,2-10,13-17H2,1H3,(H,29,32)(H2,26,28,33,34).
What are the key properties of 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 46890117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).