5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C35H36N6O5S — CID 71457431

IUPAC5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1
InChIInChI=1S/C35H36N6O5S/c1-19(42)36-34-38-25(18-47-34)30-29(20-7-4-5-8-20)24-11-9-21(16-27(24)41(30)3)31(43)39-35(13-6-14-35)33(46)37-23-10-12-26-22(15-23)17-28(32(44)45)40(26)2/h9-12,15-18,20H,4-8,13-14H2,1-3H3,(H,37,46)(H,39,43)(H,44,45)(H,36,38,42)
InChIKeyLAEDNVNFIHGXNG-UHFFFAOYSA-N
MW652.78 g/mol
LogP6.40
Rot. Bonds8

About 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71457431) has the molecular formula C35H36N6O5S and a molecular weight of 652.78 g/mol. Its IUPAC name is 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71457431
Molecular FormulaC35H36N6O5S
Molecular Weight652.78 g/mol
Exact Mass652.25
IUPAC Name5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1
InChIInChI=1S/C35H36N6O5S/c1-19(42)36-34-38-25(18-47-34)30-29(20-7-4-5-8-20)24-11-9-21(16-27(24)41(30)3)31(43)39-35(13-6-14-35)33(46)37-23-10-12-26-22(15-23)17-28(32(44)45)40(26)2/h9-12,15-18,20H,4-8,13-14H2,1-3H3,(H,37,46)(H,39,43)(H,44,45)(H,36,38,42)
InChIKeyLAEDNVNFIHGXNG-UHFFFAOYSA-N
XLogP6.40
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71457431) is 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is CC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1.
What is the InChIKey of 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is LAEDNVNFIHGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5S/c1-19(42)36-34-38-25(18-47-34)30-29(20-7-4-5-8-20)24-11-9-21(16-27(24)41(30)3)31(43)39-35(13-6-14-35)33(46)37-23-10-12-26-22(15-23)17-28(32(44)45)40(26)2/h9-12,15-18,20H,4-8,13-14H2,1-3H3,(H,37,46)(H,39,43)(H,44,45)(H,36,38,42).
What are the key properties of 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 652.78 g/mol, XLogP of 6.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71457431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).