(1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C26H26N2O5S — CID 99129523

IUPAC(1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1C
InChIInChI=1S/C26H26N2O5S/c1-15-7-10-18(13-16(15)2)28-23(29)14-22(25(28)31)34-19-11-8-17(9-12-19)27-24(30)20-5-3-4-6-21(20)26(32)33/h3-4,7-13,20-22H,5-6,14H2,1-2H3,(H,27,30)(H,32,33)/t20-,21-,22+/m0/s1
InChIKeyUHXGWGDLZPTNPY-FDFHNCONSA-N
MW478.57 g/mol
LogP4.33
Rot. Bonds6

About (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 99129523) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID99129523
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name(1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1C
InChIInChI=1S/C26H26N2O5S/c1-15-7-10-18(13-16(15)2)28-23(29)14-22(25(28)31)34-19-11-8-17(9-12-19)27-24(30)20-5-3-4-6-21(20)26(32)33/h3-4,7-13,20-22H,5-6,14H2,1-2H3,(H,27,30)(H,32,33)/t20-,21-,22+/m0/s1
InChIKeyUHXGWGDLZPTNPY-FDFHNCONSA-N
XLogP4.33
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic 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

(1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 99122422
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 99129839
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2237156
4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 99129111
(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981703
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
N-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 22782564
6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785692
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 99129523) is (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1C.
What is the InChIKey of (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UHXGWGDLZPTNPY-FDFHNCONSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-15-7-10-18(13-16(15)2)28-23(29)14-22(25(28)31)34-19-11-8-17(9-12-19)27-24(30)20-5-3-4-6-21(20)26(32)33/h3-4,7-13,20-22H,5-6,14H2,1-2H3,(H,27,30)(H,32,33)/t20-,21-,22+/m0/s1.
What are the key properties of (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 99129523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).