11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid

C23H32N4O6S2 — CID 20673290

About 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid

11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid (PubChem CID 20673290) has the molecular formula C23H32N4O6S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid.

Molecular Properties

• Compound Name: 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid
• PubChem CID: 20673290
• Molecular Formula: C23H32N4O6S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.18
• IUPAC Name: 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid
• SMILES: CN1CCC(c2ccc(O)cc2)C1C(=O)NC1CSSCC(C(=O)O)NC(=O)C(C)(C)CNC1=O
• InChI: InChI=1S/C23H32N4O6S2/c1-23(2)12-24-19(29)16(10-34-35-11-17(21(31)32)26-22(23)33)25-20(30)18-15(8-9-27(18)3)13-4-6-14(28)7-5-13/h4-7,15-18,28H,8-12H2,1-3H3,(H,24,29)(H,25,30)(H,26,33)(H,31,32)
• InChIKey: JMOAZOJFFPUPQY-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?

The IUPAC name of 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid (CID 20673290) is 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid.

What is the SMILES notation for 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?

The canonical SMILES for 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid is CN1CCC(c2ccc(O)cc2)C1C(=O)NC1CSSCC(C(=O)O)NC(=O)C(C)(C)CNC1=O.

What is the InChIKey of 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?

The InChIKey is JMOAZOJFFPUPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S2/c1-23(2)12-24-19(29)16(10-34-35-11-17(21(31)32)26-22(23)33)25-20(30)18-15(8-9-27(18)3)13-4-6-14(28)7-5-13/h4-7,15-18,28H,8-12H2,1-3H3,(H,24,29)(H,25,30)(H,26,33)(H,31,32).

What are the key properties of 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid?

11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid has a molecular weight of 524.67 g/mol, XLogP of 0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[3-(4-hydroxyphenyl)-1-methylpyrrolidine-2-carbonyl]amino]-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylic acid is sourced from PubChem (CID 20673290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).