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

C33H33N5O4S — CID 71461069

IUPAC5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cscn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C33H33N5O4S/c1-37-25-11-9-22(14-21(25)16-27(37)31(40)41)35-32(42)33(12-5-13-33)36-30(39)20-8-10-23-26(15-20)38(2)29(24-17-43-18-34-24)28(23)19-6-3-4-7-19/h8-11,14-19H,3-7,12-13H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)
InChIKeyYOOXTVIILSVREB-UHFFFAOYSA-N
MW595.73 g/mol
LogP6.44
Rot. Bonds7

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

5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71461069) has the molecular formula C33H33N5O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71461069
Molecular FormulaC33H33N5O4S
Molecular Weight595.73 g/mol
Exact Mass595.23
IUPAC Name5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cscn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C33H33N5O4S/c1-37-25-11-9-22(14-21(25)16-27(37)31(40)41)35-32(42)33(12-5-13-33)36-30(39)20-8-10-23-26(15-20)38(2)29(24-17-43-18-34-24)28(23)19-6-3-4-7-19/h8-11,14-19H,3-7,12-13H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)
InChIKeyYOOXTVIILSVREB-UHFFFAOYSA-N
XLogP6.44
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 56.44
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-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71461069) is 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cscn6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is YOOXTVIILSVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4S/c1-37-25-11-9-22(14-21(25)16-27(37)31(40)41)35-32(42)33(12-5-13-33)36-30(39)20-8-10-23-26(15-20)38(2)29(24-17-43-18-34-24)28(23)19-6-3-4-7-19/h8-11,14-19H,3-7,12-13H2,1-2H3,(H,35,42)(H,36,39)(H,40,41).
What are the key properties of 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 595.73 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71461069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).