1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid

C41H38F3N9O6 — CID 66675336

About 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid

1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (PubChem CID 66675336) has the molecular formula C41H38F3N9O6 and a molecular weight of 809.81 g/mol. Its IUPAC name is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 66675336
• Molecular Formula: C41H38F3N9O6
• Molecular Weight: 809.81 g/mol
• Exact Mass: 809.29
• IUPAC Name: 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)C5=Cc4c(C)c(C(=O)O)c(C)n4C(C(N)=O)N4CCCC4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C41H38F3N9O6/c1-21-19-52(20-46-21)29-14-24(13-25(15-29)41(42,43)44)36(55)47-26-7-6-8-27(16-26)48-40(59)49-28-9-10-30-31(37(56)50-32(30)17-28)18-33-22(2)34(39(57)58)23(3)53(33)38(35(45)54)51-11-4-5-12-51/h6-10,13-20,38H,4-5,11-12H2,1-3H3,(H2,45,54)(H,47,55)(H,50,56)(H,57,58)(H2,48,49,59)
• InChIKey: SXFACFJSYUOROE-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 205.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.81
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (CID 66675336) is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)C5=Cc4c(C)c(C(=O)O)c(C)n4C(C(N)=O)N4CCCC4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

The InChIKey is SXFACFJSYUOROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F3N9O6/c1-21-19-52(20-46-21)29-14-24(13-25(15-29)41(42,43)44)36(55)47-26-7-6-8-27(16-26)48-40(59)49-28-9-10-30-31(37(56)50-32(30)17-28)18-33-22(2)34(39(57)58)23(3)53(33)38(35(45)54)51-11-4-5-12-51/h6-10,13-20,38H,4-5,11-12H2,1-3H3,(H2,45,54)(H,47,55)(H,50,56)(H,57,58)(H2,48,49,59).

What are the key properties of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid has a molecular weight of 809.81 g/mol, XLogP of 6.78, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 66675336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).