(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C23H33N3O6S2 — CID 40872538

IUPAC(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C23H33N3O6S2/c1-16-5-7-18(8-6-16)34(31,32)24-19(11-15-33-2)22(28)25-13-9-17(10-14-25)21(27)26-12-3-4-20(26)23(29)30/h5-8,17,19-20,24H,3-4,9-15H2,1-2H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyXWLUXOXVBZWLST-PMACEKPBSA-N
MW511.67 g/mol
LogP1.71
Rot. Bonds9

About (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 40872538) has the molecular formula C23H33N3O6S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID40872538
Molecular FormulaC23H33N3O6S2
Molecular Weight511.67 g/mol
Exact Mass511.18
IUPAC Name(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C23H33N3O6S2/c1-16-5-7-18(8-6-16)34(31,32)24-19(11-15-33-2)22(28)25-13-9-17(10-14-25)21(27)26-12-3-4-20(26)23(29)30/h5-8,17,19-20,24H,3-4,9-15H2,1-2H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyXWLUXOXVBZWLST-PMACEKPBSA-N
XLogP1.71
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]heptanoic acid
CID 3796792
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55462596
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 93473884
methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 44665944
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 46532913

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 40872538) is (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWLUXOXVBZWLST-PMACEKPBSA-N. The full InChI is InChI=1S/C23H33N3O6S2/c1-16-5-7-18(8-6-16)34(31,32)24-19(11-15-33-2)22(28)25-13-9-17(10-14-25)21(27)26-12-3-4-20(26)23(29)30/h5-8,17,19-20,24H,3-4,9-15H2,1-2H3,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 511.67 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 40872538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).