6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide

C30H37N5O6 — CID 122420303

IUPAC6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide
SMILESCCCCCCN(C)C(=O)c1cc2nc(CN3C(=O)c4ccccc4C3=O)n(CCO)c2cc1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C30H37N5O6/c1-3-4-5-8-11-32(2)28(39)21-14-22-24(15-23(21)33-16-25(37)26(38)17-33)34(12-13-36)27(31-22)18-35-29(40)19-9-6-7-10-20(19)30(35)41/h6-7,9-10,14-15,25-26,36-38H,3-5,8,11-13,16-18H2,1-2H3/t25-,26-/m0/s1
InChIKeyUNRLXDBGJICHEV-UIOOFZCWSA-N
MW563.66 g/mol
LogP2.02
Rot. Bonds11

About 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide (PubChem CID 122420303) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide
PubChem CID122420303
Molecular FormulaC30H37N5O6
Molecular Weight563.66 g/mol
Exact Mass563.27
IUPAC Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide
SMILESCCCCCCN(C)C(=O)c1cc2nc(CN3C(=O)c4ccccc4C3=O)n(CCO)c2cc1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C30H37N5O6/c1-3-4-5-8-11-32(2)28(39)21-14-22-24(15-23(21)33-16-25(37)26(38)17-33)34(12-13-36)27(31-22)18-35-29(40)19-9-6-7-10-20(19)30(35)41/h6-7,9-10,14-15,25-26,36-38H,3-5,8,11-13,16-18H2,1-2H3/t25-,26-/m0/s1
InChIKeyUNRLXDBGJICHEV-UIOOFZCWSA-N
XLogP2.02
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide
CID 159966880
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide
CID 145120838
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
3-[2-[[butyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]propan-1-ol
CID 82311836
N-[2-(1-octylbenzimidazol-2-yl)ethyl]cyclopropanecarboxamide
CID 16975148
N-[(1-dodecylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969793
N-[(1-butylbenzimidazol-2-yl)methyl]-2-chloro-N-pentylbenzamide
CID 18733339
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 142513858
N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169680
N-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965703
N-[(1-heptylbenzimidazol-2-yl)methyl]-N-methylpyridine-4-carboxamide
CID 16965699

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide (CID 122420303) is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide is CCCCCCN(C)C(=O)c1cc2nc(CN3C(=O)c4ccccc4C3=O)n(CCO)c2cc1N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide?
The InChIKey is UNRLXDBGJICHEV-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-3-4-5-8-11-32(2)28(39)21-14-22-24(15-23(21)33-16-25(37)26(38)17-33)34(12-13-36)27(31-22)18-35-29(40)19-9-6-7-10-20(19)30(35)41/h6-7,9-10,14-15,25-26,36-38H,3-5,8,11-13,16-18H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide?
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 122420303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).