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

C33H34N6O4 — CID 71461067

IUPAC5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-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(-c5ncccn5)n(C)c4c3)ccc21
InChIInChI=1S/C33H34N6O4/c1-33(2,32(43)36-22-11-13-24-21(16-22)18-26(31(41)42)38(24)3)37-30(40)20-10-12-23-25(17-20)39(4)28(29-34-14-7-15-35-29)27(23)19-8-5-6-9-19/h7,10-19H,5-6,8-9H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyUIPPWIASBKICKF-UHFFFAOYSA-N
MW578.67 g/mol
LogP5.63
Rot. Bonds7

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

5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71461067) 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-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71461067
Molecular FormulaC33H34N6O4
Molecular Weight578.67 g/mol
Exact Mass578.26
IUPAC Name5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-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(-c5ncccn5)n(C)c4c3)ccc21
InChIInChI=1S/C33H34N6O4/c1-33(2,32(43)36-22-11-13-24-21(16-22)18-26(31(41)42)38(24)3)37-30(40)20-10-12-23-25(17-20)39(4)28(29-34-14-7-15-35-29)27(23)19-8-5-6-9-19/h7,10-19H,5-6,8-9H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyUIPPWIASBKICKF-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'}

Analyze 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71461067) is 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-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-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-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(-c5ncccn5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is UIPPWIASBKICKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-33(2,32(43)36-22-11-13-24-21(16-22)18-26(31(41)42)38(24)3)37-30(40)20-10-12-23-25(17-20)39(4)28(29-34-14-7-15-35-29)27(23)19-8-5-6-9-19/h7,10-19H,5-6,8-9H2,1-4H3,(H,36,43)(H,37,40)(H,41,42).
What are the key properties of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-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-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71461067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).