4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid

C21H22N4O3 — CID 163266294

IUPAC4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C21H22N4O3/c1-13-3-2-10-25(13)12-19-23-17-9-8-16(11-18(17)24-19)22-20(26)14-4-6-15(7-5-14)21(27)28/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)(H,27,28)/t13-/m0/s1
InChIKeyOJOJMBAXDXJBGT-ZDUSSCGKSA-N
MW378.43 g/mol
LogP3.50
Rot. Bonds5

About 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid

4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid (PubChem CID 163266294) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid
PubChem CID163266294
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C21H22N4O3/c1-13-3-2-10-25(13)12-19-23-17-9-8-16(11-18(17)24-19)22-20(26)14-4-6-15(7-5-14)21(27)28/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)(H,27,28)/t13-/m0/s1
InChIKeyOJOJMBAXDXJBGT-ZDUSSCGKSA-N
XLogP3.50
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 167508308
tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 167508432
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide
CID 171638979
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 167508264
2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine
CID 93391422
2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586739
2-[3-(2-methylpiperidin-1-yl)propyl]-3H-benzimidazole-5-carboxylic acid
CID 133240177
1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 163266022
1-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 167039503
4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508491
1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 167039502
4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508420

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid (CID 163266294) is 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2[nH]1.
What is the InChIKey of 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid?
The InChIKey is OJOJMBAXDXJBGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-3-2-10-25(13)12-19-23-17-9-8-16(11-18(17)24-19)22-20(26)14-4-6-15(7-5-14)21(27)28/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)(H,27,28)/t13-/m0/s1.
What are the key properties of 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid?
4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 163266294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).