1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid

C21H27N3O6 — CID 22717151

IUPAC1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCc1cccc(CCC(=O)N2CCCC2C(=O)O)n1
InChIInChI=1S/C21H27N3O6/c25-18(23-12-2-6-16(23)20(27)28)10-8-14-4-1-5-15(22-14)9-11-19(26)24-13-3-7-17(24)21(29)30/h1,4-5,16-17H,2-3,6-13H2,(H,27,28)(H,29,30)
InChIKeyTZNLFDYNOVAZST-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.10
Rot. Bonds8

About 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid

1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22717151) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22717151
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCc1cccc(CCC(=O)N2CCCC2C(=O)O)n1
InChIInChI=1S/C21H27N3O6/c25-18(23-12-2-6-16(23)20(27)28)10-8-14-4-1-5-15(22-14)9-11-19(26)24-13-3-7-17(24)21(29)30/h1,4-5,16-17H,2-3,6-13H2,(H,27,28)(H,29,30)
InChIKeyTZNLFDYNOVAZST-UHFFFAOYSA-N
XLogP1.10
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 99623401
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 22717151) is 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CCc1cccc(CCC(=O)N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TZNLFDYNOVAZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c25-18(23-12-2-6-16(23)20(27)28)10-8-14-4-1-5-15(22-14)9-11-19(26)24-13-3-7-17(24)21(29)30/h1,4-5,16-17H,2-3,6-13H2,(H,27,28)(H,29,30).
What are the key properties of 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22717151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).