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

C29H38N6O4 — CID 46890116

IUPACN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
SMILESO=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIInChI=1S/C29H38N6O4/c36-27(33-39)11-5-2-6-16-30-29(38)32-28(37)23-13-14-25-24(21-23)31-26(15-12-22-9-3-1-4-10-22)35(25)20-19-34-17-7-8-18-34/h1,3-4,9-10,13-14,21,39H,2,5-8,11-12,15-20H2,(H,33,36)(H2,30,32,37,38)
InChIKeyFLEMUVTXATYOIZ-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.42
Rot. Bonds13

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

N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 46890116) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
PubChem CID46890116
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC NameN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
SMILESO=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIInChI=1S/C29H38N6O4/c36-27(33-39)11-5-2-6-16-30-29(38)32-28(37)23-13-14-25-24(21-23)31-26(15-12-22-9-3-1-4-10-22)35(25)20-19-34-17-7-8-18-34/h1,3-4,9-10,13-14,21,39H,2,5-8,11-12,15-20H2,(H,33,36)(H2,30,32,37,38)
InChIKeyFLEMUVTXATYOIZ-UHFFFAOYSA-N
XLogP3.42
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.42
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 N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide (CID 46890116) is N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide is O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO.
What is the InChIKey of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is FLEMUVTXATYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c36-27(33-39)11-5-2-6-16-30-29(38)32-28(37)23-13-14-25-24(21-23)31-26(15-12-22-9-3-1-4-10-22)35(25)20-19-34-17-7-8-18-34/h1,3-4,9-10,13-14,21,39H,2,5-8,11-12,15-20H2,(H,33,36)(H2,30,32,37,38).
What are the key properties of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide?
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 3.42, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 46890116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).