1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C25H27N3O6S — CID 88695614

IUPAC1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)[C@H](CSC(=O)c1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H27N3O6S/c1-16(23(31)28-14-8-13-20(28)24(32)33)26-22(30)19(27-21(29)17-9-4-2-5-10-17)15-35-25(34)18-11-6-3-7-12-18/h2-7,9-12,16,19-20H,8,13-15H2,1H3,(H,26,30)(H,27,29)(H,32,33)/t16?,19-,20?/m0/s1
InChIKeyWFDDTMZZWBLJMV-AJPWXKBRSA-N
MW497.57 g/mol
LogP1.94
Rot. Bonds9

About 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88695614) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88695614
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)[C@H](CSC(=O)c1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H27N3O6S/c1-16(23(31)28-14-8-13-20(28)24(32)33)26-22(30)19(27-21(29)17-9-4-2-5-10-17)15-35-25(34)18-11-6-3-7-12-18/h2-7,9-12,16,19-20H,8,13-15H2,1H3,(H,26,30)(H,27,29)(H,32,33)/t16?,19-,20?/m0/s1
InChIKeyWFDDTMZZWBLJMV-AJPWXKBRSA-N
XLogP1.94
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 13322408
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-[(2S)-2-benzamidopropanoyl]pyrrolidine-2-carboxamide
CID 169260137
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2S)-1-[(2S)-2-benzamidopropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54309979
(2S)-1-[(2R)-3-[[(1R)-1-benzamido-2-phenylethyl]-dihydroxysilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11328897
1-(2-benzamido-2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 22665693
(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 87839822
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18296613

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 88695614) is 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)[C@H](CSC(=O)c1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WFDDTMZZWBLJMV-AJPWXKBRSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-16(23(31)28-14-8-13-20(28)24(32)33)26-22(30)19(27-21(29)17-9-4-2-5-10-17)15-35-25(34)18-11-6-3-7-12-18/h2-7,9-12,16,19-20H,8,13-15H2,1H3,(H,26,30)(H,27,29)(H,32,33)/t16?,19-,20?/m0/s1.
What are the key properties of 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88695614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).