1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid

C22H28N4O7S3 — CID 76702716

IUPAC1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(S(=O)(=O)N3CCCC3C(=O)O)s2)cc1
InChIInChI=1S/C22H28N4O7S3/c1-35(30,31)17-10-8-16(9-11-17)25(14-15-5-2-3-6-15)22(29)24-21-23-13-19(34-21)36(32,33)26-12-4-7-18(26)20(27)28/h8-11,13,15,18H,2-7,12,14H2,1H3,(H,27,28)(H,23,24,29)
InChIKeyZQSSUOZHKGFJOM-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.01
Rot. Bonds8

About 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid

1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 76702716) has the molecular formula C22H28N4O7S3 and a molecular weight of 556.69 g/mol. Its IUPAC name is 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID76702716
Molecular FormulaC22H28N4O7S3
Molecular Weight556.69 g/mol
Exact Mass556.11
IUPAC Name1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(S(=O)(=O)N3CCCC3C(=O)O)s2)cc1
InChIInChI=1S/C22H28N4O7S3/c1-35(30,31)17-10-8-16(9-11-17)25(14-15-5-2-3-6-15)22(29)24-21-23-13-19(34-21)36(32,33)26-12-4-7-18(26)20(27)28/h8-11,13,15,18H,2-7,12,14H2,1H3,(H,27,28)(H,23,24,29)
InChIKeyZQSSUOZHKGFJOM-UHFFFAOYSA-N
XLogP3.01
TPSA154.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate
CID 86629883
2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole
CID 91435114
3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149789
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylic acid
CID 104937088
1-(cyclopentylmethyl)-1-(4-methylsulfonylphenyl)urea
CID 67490157
N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370
2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid
CID 71816229
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 25013051

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid (CID 76702716) is 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid is CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(S(=O)(=O)N3CCCC3C(=O)O)s2)cc1.
What is the InChIKey of 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZQSSUOZHKGFJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7S3/c1-35(30,31)17-10-8-16(9-11-17)25(14-15-5-2-3-6-15)22(29)24-21-23-13-19(34-21)36(32,33)26-12-4-7-18(26)20(27)28/h8-11,13,15,18H,2-7,12,14H2,1H3,(H,27,28)(H,23,24,29).
What are the key properties of 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 556.69 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 76702716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).