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

C33H35N5O4S — CID 71459311

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

5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71459311) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71459311
• Molecular Formula: C33H35N5O4S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.24
• IUPAC Name: 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
• SMILES: Cc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1
• InChI: InChI=1S/C33H35N5O4S/c1-18-34-24(17-43-18)29-28(19-8-6-7-9-19)23-12-10-20(15-26(23)38(29)5)30(39)36-33(2,3)32(42)35-22-11-13-25-21(14-22)16-27(31(40)41)37(25)4/h10-17,19H,6-9H2,1-5H3,(H,35,42)(H,36,39)(H,40,41)
• InChIKey: GDOXBEWEGRCWQY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 118.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	6.60
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-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71459311) is 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1.

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

The InChIKey is GDOXBEWEGRCWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-18-34-24(17-43-18)29-28(19-8-6-7-9-19)23-12-10-20(15-26(23)38(29)5)30(39)36-33(2,3)32(42)35-22-11-13-25-21(14-22)16-27(31(40)41)37(25)4/h10-17,19H,6-9H2,1-5H3,(H,35,42)(H,36,39)(H,40,41).

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

5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 597.74 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71459311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).