1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid

C37H37N7O6 — CID 66675386

About 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid

1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 66675386) has the molecular formula C37H37N7O6 and a molecular weight of 675.75 g/mol. Its IUPAC name is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid
• PubChem CID: 66675386
• Molecular Formula: C37H37N7O6
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.28
• IUPAC Name: 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid
• SMILES: Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)Nc1ccc2c(c1)NC(=O)C2=Cc1c(C)c(C(=O)O)c(C)n1C(C(N)=O)N1CCCC1
• InChI: InChI=1S/C37H37N7O6/c1-20-11-12-24(39-33(46)23-9-5-4-6-10-23)17-28(20)42-37(50)40-25-13-14-26-27(34(47)41-29(26)18-25)19-30-21(2)31(36(48)49)22(3)44(30)35(32(38)45)43-15-7-8-16-43/h4-6,9-14,17-19,35H,7-8,15-16H2,1-3H3,(H2,38,45)(H,39,46)(H,41,47)(H,48,49)(H2,40,42,50)
• InChIKey: VMIGPVRFAVIIAJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 187.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

The IUPAC name of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid (CID 66675386) is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

The canonical SMILES for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid is Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)Nc1ccc2c(c1)NC(=O)C2=Cc1c(C)c(C(=O)O)c(C)n1C(C(N)=O)N1CCCC1.

What is the InChIKey of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

The InChIKey is VMIGPVRFAVIIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O6/c1-20-11-12-24(39-33(46)23-9-5-4-6-10-23)17-28(20)42-37(50)40-25-13-14-26-27(34(47)41-29(26)18-25)19-30-21(2)31(36(48)49)22(3)44(30)35(32(38)45)43-15-7-8-16-43/h4-6,9-14,17-19,35H,7-8,15-16H2,1-3H3,(H2,38,45)(H,39,46)(H,41,47)(H,48,49)(H2,40,42,50).

What are the key properties of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 675.75 g/mol, XLogP of 5.58, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-[(5-benzamido-2-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 66675386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).