(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

C27H34N6O2+2 — CID 87678202

IUPAC(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
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)C(Cc1cccnc1)[N+]1=CCCCC1
InChIInChI=1S/C27H33N6O2/c28-27(35)23-11-7-17-33(23,26(34)13-12-24-30-21-9-2-3-10-22(21)31-24)25(32-15-4-1-5-16-32)18-20-8-6-14-29-19-20/h2-3,6,8-10,14-15,19,23,25H,1,4-5,7,11-13,16-18H2,(H2-,28,30,31,35)/q+1/p+1/t23-,25?,33?/m0/s1
InChIKeyWHSCFWWRQQQSBC-WZGBQTRNSA-O
MW474.61 g/mol
LogP2.72
Rot. Bonds8

About (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

(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 (PubChem CID 87678202) has the molecular formula C27H34N6O2+2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87678202
Molecular FormulaC27H34N6O2+2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name(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
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)C(Cc1cccnc1)[N+]1=CCCCC1
InChIInChI=1S/C27H33N6O2/c28-27(35)23-11-7-17-33(23,26(34)13-12-24-30-21-9-2-3-10-22(21)31-24)25(32-15-4-1-5-16-32)18-20-8-6-14-29-19-20/h2-3,6,8-10,14-15,19,23,25H,1,4-5,7,11-13,16-18H2,(H2-,28,30,31,35)/q+1/p+1/t23-,25?,33?/m0/s1
InChIKeyWHSCFWWRQQQSBC-WZGBQTRNSA-O
XLogP2.72
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87677226
(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
3-(1H-benzimidazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70764362
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 3615223
2-(1H-benzimidazol-2-yl)-3-pyridin-3-ylpropan-1-amine
CID 83976034
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
(3R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97207756
(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69060515
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)C(Cc1cccnc1)[N+]1=CCCCC1.
What is the InChIKey of (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?
The InChIKey is WHSCFWWRQQQSBC-WZGBQTRNSA-O. The full InChI is InChI=1S/C27H33N6O2/c28-27(35)23-11-7-17-33(23,26(34)13-12-24-30-21-9-2-3-10-22(21)31-24)25(32-15-4-1-5-16-32)18-20-8-6-14-29-19-20/h2-3,6,8-10,14-15,19,23,25H,1,4-5,7,11-13,16-18H2,(H2-,28,30,31,35)/q+1/p+1/t23-,25?,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.61 g/mol, XLogP of 2.72, 8 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-yl-1-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)ethyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).