6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C32H38N2O10S2 — CID 91403161

About 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 91403161) has the molecular formula C32H38N2O10S2 and a molecular weight of 674.79 g/mol. Its IUPAC name is 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 91403161
• Molecular Formula: C32H38N2O10S2
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.20
• IUPAC Name: 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CC1(C)C(CC2C(=O)C(C=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)=Nc2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C32H38N2O10S2/c1-31(2)22-14-18(45(39,40)41)9-11-24(22)33-26(31)16-20-29(37)21(30(20)38)17-27-32(3,4)23-15-19(46(42,43)44)10-12-25(23)34(27)13-7-5-6-8-28(35)36/h9-12,14-15,17,20-21,29,37H,5-8,13,16H2,1-4H3,(H,35,36)(H,39,40,41)(H,42,43,44)
• InChIKey: GWXSGSQQGHDWEI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 198.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 91403161) is 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CC1(C)C(CC2C(=O)C(C=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2O)=Nc2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is GWXSGSQQGHDWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O10S2/c1-31(2)22-14-18(45(39,40)41)9-11-24(22)33-26(31)16-20-29(37)21(30(20)38)17-27-32(3,4)23-15-19(46(42,43)44)10-12-25(23)34(27)13-7-5-6-8-28(35)36/h9-12,14-15,17,20-21,29,37H,5-8,13,16H2,1-4H3,(H,35,36)(H,39,40,41)(H,42,43,44).

What are the key properties of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 674.79 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 91403161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).