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

C28H27N4O3+ — CID 87677791

IUPAC(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H26N4O3/c29-28(35)24-15-8-18-32(24,26(33)17-16-25-30-21-12-5-6-13-22(21)31-25)23-14-7-4-11-20(23)27(34)19-9-2-1-3-10-19/h1-7,9-14,24H,8,15-18H2,(H2-,29,30,31,35)/p+1/t24-,32?/m0/s1
InChIKeyMZGPXIPLHXDZIL-RUBXLXHKSA-O
MW467.55 g/mol
LogP3.91
Rot. Bonds7

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

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87677791) has the molecular formula C28H27N4O3+ and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87677791
Molecular FormulaC28H27N4O3+
Molecular Weight467.55 g/mol
Exact Mass467.21
IUPAC Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H26N4O3/c29-28(35)24-15-8-18-32(24,26(33)17-16-25-30-21-12-5-6-13-22(21)31-25)23-14-7-4-11-20(23)27(34)19-9-2-1-3-10-19/h1-7,9-14,24H,8,15-18H2,(H2-,29,30,31,35)/p+1/t24-,32?/m0/s1
InChIKeyMZGPXIPLHXDZIL-RUBXLXHKSA-O
XLogP3.91
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.91
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-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87678058
(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-pyridin-3-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87677226
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-benzoylphenyl)pyrrolidine-2-carboxamide
CID 15949789
(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
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
2-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 173161796
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
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-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 125017351
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide (CID 87677791) is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is MZGPXIPLHXDZIL-RUBXLXHKSA-O. The full InChI is InChI=1S/C28H26N4O3/c29-28(35)24-15-8-18-32(24,26(33)17-16-25-30-21-12-5-6-13-22(21)31-25)23-14-7-4-11-20(23)27(34)19-9-2-1-3-10-19/h1-7,9-14,24H,8,15-18H2,(H2-,29,30,31,35)/p+1/t24-,32?/m0/s1.
What are the key properties of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.91, 7 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-benzoylphenyl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87677791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).