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

C35H36N6O4 — CID 71457430

IUPAC5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cccc(N)n6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H36N6O4/c1-40-26-14-12-23(17-22(26)19-28(40)33(43)44)37-34(45)35(15-6-16-35)39-32(42)21-11-13-24-27(18-21)41(2)31(25-9-5-10-29(36)38-25)30(24)20-7-3-4-8-20/h5,9-14,17-20H,3-4,6-8,15-16H2,1-2H3,(H2,36,38)(H,37,45)(H,39,42)(H,43,44)
InChIKeyZHOVLHURCLPEMJ-UHFFFAOYSA-N
MW604.71 g/mol
LogP5.96
Rot. Bonds7

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

5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71457430) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71457430
Molecular FormulaC35H36N6O4
Molecular Weight604.71 g/mol
Exact Mass604.28
IUPAC Name5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cccc(N)n6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H36N6O4/c1-40-26-14-12-23(17-22(26)19-28(40)33(43)44)37-34(45)35(15-6-16-35)39-32(42)21-11-13-24-27(18-21)41(2)31(25-9-5-10-29(36)38-25)30(24)20-7-3-4-8-20/h5,9-14,17-20H,3-4,6-8,15-16H2,1-2H3,(H2,36,38)(H,37,45)(H,39,42)(H,43,44)
InChIKeyZHOVLHURCLPEMJ-UHFFFAOYSA-N
XLogP5.96
TPSA144.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]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-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71457430) is 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cccc(N)n6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is ZHOVLHURCLPEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-40-26-14-12-23(17-22(26)19-28(40)33(43)44)37-34(45)35(15-6-16-35)39-32(42)21-11-13-24-27(18-21)41(2)31(25-9-5-10-29(36)38-25)30(24)20-7-3-4-8-20/h5,9-14,17-20H,3-4,6-8,15-16H2,1-2H3,(H2,36,38)(H,37,45)(H,39,42)(H,43,44).
What are the key properties of 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 604.71 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71457430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).