3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid

C18H25N3O4S — CID 4868364

IUPAC3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H25N3O4S/c1-2-3-12-21-16-7-6-14(26(24,25)20-10-4-5-11-20)13-15(16)19-17(21)8-9-18(22)23/h6-7,13H,2-5,8-12H2,1H3,(H,22,23)
InChIKeyLYDUBWIJJGBWQR-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.64
Rot. Bonds8

About 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid

3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid (PubChem CID 4868364) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
PubChem CID4868364
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H25N3O4S/c1-2-3-12-21-16-7-6-14(26(24,25)20-10-4-5-11-20)13-15(16)19-17(21)8-9-18(22)23/h6-7,13H,2-5,8-12H2,1H3,(H,22,23)
InChIKeyLYDUBWIJJGBWQR-UHFFFAOYSA-N
XLogP2.64
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid (CID 4868364) is 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid is CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The InChIKey is LYDUBWIJJGBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-2-3-12-21-16-7-6-14(26(24,25)20-10-4-5-11-20)13-15(16)19-17(21)8-9-18(22)23/h6-7,13H,2-5,8-12H2,1H3,(H,22,23).
What are the key properties of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid?
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 4868364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).