5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

C32H34N6O4S — CID 71450283

About 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71450283) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71450283
• Molecular Formula: C32H34N6O4S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.24
• IUPAC Name: 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: Cn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(N)n5)n(C)c4c3)ccc21
• InChI: InChI=1S/C32H34N6O4S/c1-32(2,30(42)34-20-10-12-23-19(13-20)15-25(29(40)41)37(23)3)36-28(39)18-9-11-21-24(14-18)38(4)27(22-16-43-31(33)35-22)26(21)17-7-5-6-8-17/h9-17H,5-8H2,1-4H3,(H2,33,35)(H,34,42)(H,36,39)(H,40,41)
• InChIKey: YJAOVFOOFNLPAC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 144.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71450283) is 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The canonical SMILES for 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(N)n5)n(C)c4c3)ccc21.

What is the InChIKey of 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The InChIKey is YJAOVFOOFNLPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4S/c1-32(2,30(42)34-20-10-12-23-19(13-20)15-25(29(40)41)37(23)3)36-28(39)18-9-11-21-24(14-18)38(4)27(22-16-43-31(33)35-22)26(21)17-7-5-6-8-17/h9-17H,5-8H2,1-4H3,(H2,33,35)(H,34,42)(H,36,39)(H,40,41).

What are the key properties of 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 598.73 g/mol, XLogP of 5.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71450283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).