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

C34H35N5O4S — CID 71450262

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

5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71450262) has the molecular formula C34H35N5O4S and a molecular weight of 609.75 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71450262
• Molecular Formula: C34H35N5O4S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.24
• IUPAC Name: 5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: Cc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1
• InChI: InChI=1S/C34H35N5O4S/c1-19-35-25(18-44-19)30-29(20-7-4-5-8-20)24-11-9-21(16-27(24)39(30)3)31(40)37-34(13-6-14-34)33(43)36-23-10-12-26-22(15-23)17-28(32(41)42)38(26)2/h9-12,15-18,20H,4-8,13-14H2,1-3H3,(H,36,43)(H,37,40)(H,41,42)
• InChIKey: BHAXVRVZVAKYSK-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 118.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71450262) is 5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1.

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

The InChIKey is BHAXVRVZVAKYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4S/c1-19-35-25(18-44-19)30-29(20-7-4-5-8-20)24-11-9-21(16-27(24)39(30)3)31(40)37-34(13-6-14-34)33(43)36-23-10-12-26-22(15-23)17-28(32(41)42)38(26)2/h9-12,15-18,20H,4-8,13-14H2,1-3H3,(H,36,43)(H,37,40)(H,41,42).

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

5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 609.75 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71450262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).