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

C35H38N6O4S — CID 71457428

IUPAC5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1
InChIInChI=1S/C35H38N6O4S/c1-39(2)34-37-25(19-46-34)30-29(20-8-5-6-9-20)24-12-10-21(17-27(24)41(30)4)31(42)38-35(14-7-15-35)33(45)36-23-11-13-26-22(16-23)18-28(32(43)44)40(26)3/h10-13,16-20H,5-9,14-15H2,1-4H3,(H,36,45)(H,38,42)(H,43,44)
InChIKeyYCPLFAZGSOVAEJ-UHFFFAOYSA-N
MW638.79 g/mol
LogP6.51
Rot. Bonds8

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

5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71457428) has the molecular formula C35H38N6O4S and a molecular weight of 638.79 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71457428
Molecular FormulaC35H38N6O4S
Molecular Weight638.79 g/mol
Exact Mass638.27
IUPAC Name5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1
InChIInChI=1S/C35H38N6O4S/c1-39(2)34-37-25(19-46-34)30-29(20-8-5-6-9-20)24-12-10-21(17-27(24)41(30)4)31(42)38-35(14-7-15-35)33(45)36-23-11-13-26-22(16-23)18-28(32(43)44)40(26)3/h10-13,16-20H,5-9,14-15H2,1-4H3,(H,36,45)(H,38,42)(H,43,44)
InChIKeyYCPLFAZGSOVAEJ-UHFFFAOYSA-N
XLogP6.51
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 56.51
H-Bond Donors ≤ 53
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-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71457428) is 5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is CN(C)c1nc(-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-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is YCPLFAZGSOVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4S/c1-39(2)34-37-25(19-46-34)30-29(20-8-5-6-9-20)24-12-10-21(17-27(24)41(30)4)31(42)38-35(14-7-15-35)33(45)36-23-11-13-26-22(16-23)18-28(32(43)44)40(26)3/h10-13,16-20H,5-9,14-15H2,1-4H3,(H,36,45)(H,38,42)(H,43,44).
What are the key properties of 5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 638.79 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71457428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).