N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide

C20H28N4O3 — CID 44570531

IUPACN-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H28N4O3/c1-2-3-4-8-15(13-23(27)14-25)20(26)24-12-7-11-18(24)19-21-16-9-5-6-10-17(16)22-19/h5-6,9-10,14-15,18,27H,2-4,7-8,11-13H2,1H3,(H,21,22)/t15-,18+/m1/s1
InChIKeyRVDPUENQQQYFQZ-QAPCUYQASA-N
MW372.47 g/mol
LogP3.27
Rot. Bonds9

About N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide

N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide (PubChem CID 44570531) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
PubChem CID44570531
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H28N4O3/c1-2-3-4-8-15(13-23(27)14-25)20(26)24-12-7-11-18(24)19-21-16-9-5-6-10-17(16)22-19/h5-6,9-10,14-15,18,27H,2-4,7-8,11-13H2,1H3,(H,21,22)/t15-,18+/m1/s1
InChIKeyRVDPUENQQQYFQZ-QAPCUYQASA-N
XLogP3.27
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-1-(prop-2-yn-1-yl)-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10139402
(3S,4S)-3-N-{4-[(2-tert-butyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}-4-N-hydroxy-1-(prop-2-yn-1-yl)pyrrolidine-3,4-dicarboxamide
CID 10277073
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733
2-[2-methyl-1-(propan-2-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960533
2-(1-propylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 18428039
2-[1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 18428130
(2S)-N-[1-(1H-1,3-benzodiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646599
2-[(2R)-1-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190727
2-[(2S)-1-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190728
2-[(2R)-1-(propan-2-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190729

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide (CID 44570531) is N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide is CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
The InChIKey is RVDPUENQQQYFQZ-QAPCUYQASA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-3-4-8-15(13-23(27)14-25)20(26)24-12-7-11-18(24)19-21-16-9-5-6-10-17(16)22-19/h5-6,9-10,14-15,18,27H,2-4,7-8,11-13H2,1H3,(H,21,22)/t15-,18+/m1/s1.
What are the key properties of N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide has a molecular weight of 372.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 44570531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).