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

C26H32N5O2+ — CID 87678058

IUPAC(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1N1CCCCC1
InChIInChI=1S/C26H31N5O2/c27-26(33)23-13-8-18-31(23,22-12-5-4-11-21(22)30-16-6-1-7-17-30)25(32)15-14-24-28-19-9-2-3-10-20(19)29-24/h2-5,9-12,23H,1,6-8,13-18H2,(H2-,27,28,29,33)/p+1/t23-,31?/m0/s1
InChIKeyFVPXRVGDKYJFPY-YNBNEFOKSA-O
MW446.58 g/mol
LogP3.67
Rot. Bonds6

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

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87678058) has the molecular formula C26H32N5O2+ and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87678058
Molecular FormulaC26H32N5O2+
Molecular Weight446.58 g/mol
Exact Mass446.26
IUPAC Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1N1CCCCC1
InChIInChI=1S/C26H31N5O2/c27-26(33)23-13-8-18-31(23,22-12-5-4-11-21(22)30-16-6-1-7-17-30)25(32)15-14-24-28-19-9-2-3-10-20(19)29-24/h2-5,9-12,23H,1,6-8,13-18H2,(H2-,27,28,29,33)/p+1/t23-,31?/m0/s1
InChIKeyFVPXRVGDKYJFPY-YNBNEFOKSA-O
XLogP3.67
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.67
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-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87677226
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
3-(1H-benzimidazol-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 43045408
1-[4-(1H-benzimidazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 167903187
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
(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
(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69060515
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
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
3-(1H-benzimidazol-2-yl)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956598

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide (CID 87678058) is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1N1CCCCC1.
What is the InChIKey of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is FVPXRVGDKYJFPY-YNBNEFOKSA-O. The full InChI is InChI=1S/C26H31N5O2/c27-26(33)23-13-8-18-31(23,22-12-5-4-11-21(22)30-16-6-1-7-17-30)25(32)15-14-24-28-19-9-2-3-10-20(19)29-24/h2-5,9-12,23H,1,6-8,13-18H2,(H2-,27,28,29,33)/p+1/t23-,31?/m0/s1.
What are the key properties of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 3.67, 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-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87678058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).