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

C34H34N6O4 — CID 71455648

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

5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71455648) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
• PubChem CID: 71455648
• Molecular Formula: C34H34N6O4
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.26
• IUPAC Name: 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-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(-c6cnccn6)n(C)c5c4)CCC3)ccc21
• InChI: InChI=1S/C34H34N6O4/c1-39-26-11-9-23(16-22(26)18-28(39)32(42)43)37-33(44)34(12-5-13-34)38-31(41)21-8-10-24-27(17-21)40(2)30(25-19-35-14-15-36-25)29(24)20-6-3-4-7-20/h8-11,14-20H,3-7,12-13H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)
• InChIKey: CMEPPGLFGDFDHT-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 131.14 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	590.68
LogP ≤ 5	5.77
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-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71455648) is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-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(-c6cnccn6)n(C)c5c4)CCC3)ccc21.

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

The InChIKey is CMEPPGLFGDFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4/c1-39-26-11-9-23(16-22(26)18-28(39)32(42)43)37-33(44)34(12-5-13-34)38-31(41)21-8-10-24-27(17-21)40(2)30(25-19-35-14-15-36-25)29(24)20-6-3-4-7-20/h8-11,14-20H,3-7,12-13H2,1-2H3,(H,37,44)(H,38,41)(H,42,43).

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

5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 590.68 g/mol, XLogP of 5.77, 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-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71455648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).