(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide

C26H26N5O2+ — CID 87677226

IUPAC(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1-c1cccnc1
InChIInChI=1S/C26H25N5O2/c27-26(33)23-12-6-16-31(23,22-11-4-1-8-19(22)18-7-5-15-28-17-18)25(32)14-13-24-29-20-9-2-3-10-21(20)30-24/h1-5,7-11,15,17,23H,6,12-14,16H2,(H2-,27,29,30,33)/p+1/t23-,31?/m0/s1
InChIKeyLGKBEUFNRMBIQE-YNBNEFOKSA-O
MW440.53 g/mol
LogP3.74
Rot. Bonds6

About (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87677226) has the molecular formula C26H26N5O2+ and a molecular weight of 440.53 g/mol. Its IUPAC name is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87677226
Molecular FormulaC26H26N5O2+
Molecular Weight440.53 g/mol
Exact Mass440.21
IUPAC Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1-c1cccnc1
InChIInChI=1S/C26H25N5O2/c27-26(33)23-12-6-16-31(23,22-11-4-1-8-19(22)18-7-5-15-28-17-18)25(32)14-13-24-29-20-9-2-3-10-21(20)30-24/h1-5,7-11,15,17,23H,6,12-14,16H2,(H2-,27,29,30,33)/p+1/t23-,31?/m0/s1
InChIKeyLGKBEUFNRMBIQE-YNBNEFOKSA-O
XLogP3.74
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87677928
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87677791
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87678058
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-[2-pyridin-3-yl-1-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)ethyl]pyrrolidin-1-ium-2-carboxamide
CID 87678202
3-(1H-benzimidazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70764362
2-[[4-(2-pyridin-3-ylphenyl)phenoxy]methyl]-1H-benzimidazole
CID 44600083
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 125017351
(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69060515
3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 42653271
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90834944

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide (CID 87677226) is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1-c1cccnc1.
What is the InChIKey of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is LGKBEUFNRMBIQE-YNBNEFOKSA-O. The full InChI is InChI=1S/C26H25N5O2/c27-26(33)23-12-6-16-31(23,22-11-4-1-8-19(22)18-7-5-15-28-17-18)25(32)14-13-24-29-20-9-2-3-10-21(20)30-24/h1-5,7-11,15,17,23H,6,12-14,16H2,(H2-,27,29,30,33)/p+1/t23-,31?/m0/s1.
What are the key properties of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87677226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).