5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C34H34N4O4S — CID 71450260

About 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71450260) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71450260
• Molecular Formula: C34H34N4O4S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.23
• IUPAC Name: 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)ccc21
• InChI: InChI=1S/C34H34N4O4S/c1-37-26-11-9-24(16-23(26)18-28(37)32(40)41)35-33(42)34(13-5-14-34)36-31(39)21-8-10-25-27(17-21)38(2)30(22-12-15-43-19-22)29(25)20-6-3-4-7-20/h8-12,15-20H,3-7,13-14H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)
• InChIKey: KVZVLKHDEYWPCH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 105.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71450260) is 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?

The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)ccc21.

What is the InChIKey of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?

The InChIKey is KVZVLKHDEYWPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-37-26-11-9-24(16-23(26)18-28(37)32(40)41)35-33(42)34(13-5-14-34)36-31(39)21-8-10-25-27(17-21)38(2)30(22-12-15-43-19-22)29(25)20-6-3-4-7-20/h8-12,15-20H,3-7,13-14H2,1-2H3,(H,35,42)(H,36,39)(H,40,41).

What are the key properties of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?

5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 594.74 g/mol, XLogP of 7.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71450260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).