2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H24N4O7S — CID 108802641

IUPAC2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1OC
InChIInChI=1S/C19H24N4O7S/c1-29-16-6-5-13(9-17(16)30-2)31(27,28)23-7-3-4-15(23)18(24)22-14(19(25)26)8-12-10-20-11-21-12/h5-6,9-11,14-15H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)
InChIKeyYCHRISGZMJZCNR-UHFFFAOYSA-N
MW452.49 g/mol
LogP0.39
Rot. Bonds9

About 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 108802641) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID108802641
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1OC
InChIInChI=1S/C19H24N4O7S/c1-29-16-6-5-13(9-17(16)30-2)31(27,28)23-7-3-4-15(23)18(24)22-14(19(25)26)8-12-10-20-11-21-12/h5-6,9-11,14-15H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)
InChIKeyYCHRISGZMJZCNR-UHFFFAOYSA-N
XLogP0.39
TPSA150.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 108789817
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498
1-(3,4-dimethoxyphenyl)sulfonyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 108789805
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238418

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 108802641) is 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is COc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1OC.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is YCHRISGZMJZCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-29-16-6-5-13(9-17(16)30-2)31(27,28)23-7-3-4-15(23)18(24)22-14(19(25)26)8-12-10-20-11-21-12/h5-6,9-11,14-15H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,24)(H,25,26).
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 452.49 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 108802641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).