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

C33H34N6O4 — CID 71453919

IUPAC5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)ccc21
InChIInChI=1S/C33H34N6O4/c1-33(2,32(43)36-22-10-12-25-21(15-22)17-27(31(41)42)38(25)3)37-30(40)20-9-11-23-26(16-20)39(4)29(24-18-34-13-14-35-24)28(23)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyKICQYRFACCXVAL-UHFFFAOYSA-N
MW578.67 g/mol
LogP5.63
Rot. Bonds7

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

5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71453919) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71453919
Molecular FormulaC33H34N6O4
Molecular Weight578.67 g/mol
Exact Mass578.26
IUPAC Name5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)ccc21
InChIInChI=1S/C33H34N6O4/c1-33(2,32(43)36-22-10-12-25-21(15-22)17-27(31(41)42)38(25)3)37-30(40)20-9-11-23-26(16-20)39(4)29(24-18-34-13-14-35-24)28(23)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyKICQYRFACCXVAL-UHFFFAOYSA-N
XLogP5.63
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.63
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-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71453919) is 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-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(-c5cnccn5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is KICQYRFACCXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-33(2,32(43)36-22-10-12-25-21(15-22)17-27(31(41)42)38(25)3)37-30(40)20-9-11-23-26(16-20)39(4)29(24-18-34-13-14-35-24)28(23)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,36,43)(H,37,40)(H,41,42).
What are the key properties of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 5.63, 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-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71453919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).