(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C23H26ClN3O6S — CID 22096132

IUPAC(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C23H26ClN3O6S/c1-15-4-10-18(11-5-15)34(32,33)27-14-2-3-20(27)22(29)26-19(23(30)31)12-13-21(28)25-17-8-6-16(24)7-9-17/h4-11,19-20H,2-3,12-14H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1
InChIKeyWKVUZAONFMLDNY-PMACEKPBSA-N
MW508.00 g/mol
LogP2.79
Rot. Bonds9

About (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 22096132) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID22096132
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Name(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C23H26ClN3O6S/c1-15-4-10-18(11-5-15)34(32,33)27-14-2-3-20(27)22(29)26-19(23(30)31)12-13-21(28)25-17-8-6-16(24)7-9-17/h4-11,19-20H,2-3,12-14H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1
InChIKeyWKVUZAONFMLDNY-PMACEKPBSA-N
XLogP2.79
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 97324577
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
1-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)pyrrolidine-2-carboxamide
CID 132667017
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 22096132) is (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is WKVUZAONFMLDNY-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-15-4-10-18(11-5-15)34(32,33)27-14-2-3-20(27)22(29)26-19(23(30)31)12-13-21(28)25-17-8-6-16(24)7-9-17/h4-11,19-20H,2-3,12-14H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 508.00 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22096132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).