(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide

C23H26N5O4S+ — CID 87677894

IUPAC(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)[N+]1(C(=O)CSc2nc3ccccc3n2C)CCC[C@H]1C(N)=O
InChIInChI=1S/C23H25N5O4S/c1-15(16-9-11-17(12-10-16)27(31)32)28(13-5-8-20(28)22(24)30)21(29)14-33-23-25-18-6-3-4-7-19(18)26(23)2/h3-4,6-7,9-12,15,20H,5,8,13-14H2,1-2H3,(H-,24,30)/p+1/t15-,20-,28?/m0/s1
InChIKeyHEMSENLLJMKNPS-JAXBVWALSA-O
MW468.56 g/mol
LogP3.33
Rot. Bonds7

About (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87677894) has the molecular formula C23H26N5O4S+ and a molecular weight of 468.56 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID87677894
Molecular FormulaC23H26N5O4S+
Molecular Weight468.56 g/mol
Exact Mass468.17
IUPAC Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)[N+]1(C(=O)CSc2nc3ccccc3n2C)CCC[C@H]1C(N)=O
InChIInChI=1S/C23H25N5O4S/c1-15(16-9-11-17(12-10-16)27(31)32)28(13-5-8-20(28)22(24)30)21(29)14-33-23-25-18-6-3-4-7-19(18)26(23)2/h3-4,6-7,9-12,15,20H,5,8,13-14H2,1-2H3,(H-,24,30)/p+1/t15-,20-,28?/m0/s1
InChIKeyHEMSENLLJMKNPS-JAXBVWALSA-O
XLogP3.33
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide
CID 87677258
(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-phenylpropyl)pyrrolidin-1-ium-1-carboxamide
CID 91612749
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
(2R)-2-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 40809541
2-(1-methylbenzimidazol-2-yl)sulfanylacetaldehyde;2-methylpropane
CID 143284322
(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide
CID 91223534
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
CID 15949234
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide (CID 87677894) is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide is C[C@@H](c1ccc([N+](=O)[O-])cc1)[N+]1(C(=O)CSc2nc3ccccc3n2C)CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is HEMSENLLJMKNPS-JAXBVWALSA-O. The full InChI is InChI=1S/C23H25N5O4S/c1-15(16-9-11-17(12-10-16)27(31)32)28(13-5-8-20(28)22(24)30)21(29)14-33-23-25-18-6-3-4-7-19(18)26(23)2/h3-4,6-7,9-12,15,20H,5,8,13-14H2,1-2H3,(H-,24,30)/p+1/t15-,20-,28?/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-1-[(1S)-1-(4-nitrophenyl)ethyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87677894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).