methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate

C23H30N4O7S3 — CID 86629883

IUPACmethyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H30N4O7S3/c1-34-21(28)19-8-5-13-27(19)37(32,33)20-14-24-22(35-20)25-23(29)26(15-16-6-3-4-7-16)17-9-11-18(12-10-17)36(2,30)31/h9-12,14,16,19H,3-8,13,15H2,1-2H3,(H,24,25,29)/t19-/m0/s1
InChIKeySRFJMSYGUYVDQL-IBGZPJMESA-N
MW570.72 g/mol
LogP3.10
Rot. Bonds8

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

methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 86629883) has the molecular formula C23H30N4O7S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate
PubChem CID86629883
Molecular FormulaC23H30N4O7S3
Molecular Weight570.72 g/mol
Exact Mass570.13
IUPAC Namemethyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H30N4O7S3/c1-34-21(28)19-8-5-13-27(19)37(32,33)20-14-24-22(35-20)25-23(29)26(15-16-6-3-4-7-16)17-9-11-18(12-10-17)36(2,30)31/h9-12,14,16,19H,3-8,13,15H2,1-2H3,(H,24,25,29)/t19-/m0/s1
InChIKeySRFJMSYGUYVDQL-IBGZPJMESA-N
XLogP3.10
TPSA143.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
CID 76702716
2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole
CID 91435114
methyl (2R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 103847980
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
CID 113330736
N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 46969512

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate (CID 86629883) is methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is SRFJMSYGUYVDQL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O7S3/c1-34-21(28)19-8-5-13-27(19)37(32,33)20-14-24-22(35-20)25-23(29)26(15-16-6-3-4-7-16)17-9-11-18(12-10-17)36(2,30)31/h9-12,14,16,19H,3-8,13,15H2,1-2H3,(H,24,25,29)/t19-/m0/s1.
What are the key properties of methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 570.72 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86629883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).