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

C24H21IN2O5S — CID 99122422

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

(1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 99122422) has the molecular formula C24H21IN2O5S and a molecular weight of 576.41 g/mol. Its IUPAC name is (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 99122422
• Molecular Formula: C24H21IN2O5S
• Molecular Weight: 576.41 g/mol
• Exact Mass: 576.02
• IUPAC Name: (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: O=C(Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1)[C@H]1CC=CC[C@H]1C(=O)O
• InChI: InChI=1S/C24H21IN2O5S/c25-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)33-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)24(31)32/h1-2,5-12,18-20H,3-4,13H2,(H,26,29)(H,31,32)/t18-,19+,20+/m0/s1
• InChIKey: SKYGDKWRPUKGCE-XUVXKRRUSA-N
• XLogP: 4.32
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 99122422) is (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1)[C@H]1CC=CC[C@H]1C(=O)O.

What is the InChIKey of (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is SKYGDKWRPUKGCE-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H21IN2O5S/c25-14-5-9-16(10-6-14)27-21(28)13-20(23(27)30)33-17-11-7-15(8-12-17)26-22(29)18-3-1-2-4-19(18)24(31)32/h1-2,5-12,18-20H,3-4,13H2,(H,26,29)(H,31,32)/t18-,19+,20+/m0/s1.

What are the key properties of (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

(1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 576.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S)-6-[[4-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 99122422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).