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

C34H34N6O4 — CID 71455648

IUPAC5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cnccn6)n(C)c5c4)CCC3)ccc21
InChIInChI=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)
InChIKeyCMEPPGLFGDFDHT-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.77
Rot. Bonds7

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 Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71455648
Molecular FormulaC34H34N6O4
Molecular Weight590.68 g/mol
Exact Mass590.26
IUPAC Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cnccn6)n(C)c5c4)CCC3)ccc21
InChIInChI=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)
InChIKeyCMEPPGLFGDFDHT-UHFFFAOYSA-N
XLogP5.77
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).