(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide

C25H31N4O2S+ — CID 91612749

IUPAC(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide
SMILESCCC(NC(=O)[N+]1(C(=O)CSc2nc3ccccc3n2C)CCC[C@H]1C)c1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-4-20(19-12-6-5-7-13-19)27-25(31)29(16-10-11-18(29)2)23(30)17-32-24-26-21-14-8-9-15-22(21)28(24)3/h5-9,12-15,18,20H,4,10-11,16-17H2,1-3H3/p+1/t18-,20?,29?/m1/s1
InChIKeySISYFOJPIHGYPU-OZJAZRDFSA-O
MW451.62 g/mol
LogP5.05
Rot. Bonds6

About (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide

(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 91612749) has the molecular formula C25H31N4O2S+ and a molecular weight of 451.62 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID91612749
Molecular FormulaC25H31N4O2S+
Molecular Weight451.62 g/mol
Exact Mass451.22
IUPAC Name(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide
SMILESCCC(NC(=O)[N+]1(C(=O)CSc2nc3ccccc3n2C)CCC[C@H]1C)c1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-4-20(19-12-6-5-7-13-19)27-25(31)29(16-10-11-18(29)2)23(30)17-32-24-26-21-14-8-9-15-22(21)28(24)3/h5-9,12-15,18,20H,4,10-11,16-17H2,1-3H3/p+1/t18-,20?,29?/m1/s1
InChIKeySISYFOJPIHGYPU-OZJAZRDFSA-O
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide (CID 91612749) is (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide is CCC(NC(=O)[N+]1(C(=O)CSc2nc3ccccc3n2C)CCC[C@H]1C)c1ccccc1.
What is the InChIKey of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is SISYFOJPIHGYPU-OZJAZRDFSA-O. The full InChI is InChI=1S/C25H30N4O2S/c1-4-20(19-12-6-5-7-13-19)27-25(31)29(16-10-11-18(29)2)23(30)17-32-24-26-21-14-8-9-15-22(21)28(24)3/h5-9,12-15,18,20H,4,10-11,16-17H2,1-3H3/p+1/t18-,20?,29?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91612749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).