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

C33H34N6O4S — CID 71461070

IUPAC5-[[1-[[2-(2-amino-1,3-thiazol-4-yl)-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(-c6csc(N)n6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C33H34N6O4S/c1-38-24-11-9-21(14-20(24)16-26(38)30(41)42)35-31(43)33(12-5-13-33)37-29(40)19-8-10-22-25(15-19)39(2)28(23-17-44-32(34)36-23)27(22)18-6-3-4-7-18/h8-11,14-18H,3-7,12-13H2,1-2H3,(H2,34,36)(H,35,43)(H,37,40)(H,41,42)
InChIKeyDAXORUDEYIDMGH-UHFFFAOYSA-N
MW610.74 g/mol
LogP6.02
Rot. Bonds7

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

5-[[1-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71461070) has the molecular formula C33H34N6O4S and a molecular weight of 610.74 g/mol. Its IUPAC name is 5-[[1-[[2-(2-amino-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-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71461070
Molecular FormulaC33H34N6O4S
Molecular Weight610.74 g/mol
Exact Mass610.24
IUPAC Name5-[[1-[[2-(2-amino-1,3-thiazol-4-yl)-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(-c6csc(N)n6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C33H34N6O4S/c1-38-24-11-9-21(14-20(24)16-26(38)30(41)42)35-31(43)33(12-5-13-33)37-29(40)19-8-10-22-25(15-19)39(2)28(23-17-44-32(34)36-23)27(22)18-6-3-4-7-18/h8-11,14-18H,3-7,12-13H2,1-2H3,(H2,34,36)(H,35,43)(H,37,40)(H,41,42)
InChIKeyDAXORUDEYIDMGH-UHFFFAOYSA-N
XLogP6.02
TPSA144.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 56.02
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-amino-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-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71461070) is 5-[[1-[[2-(2-amino-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-amino-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-amino-1,3-thiazol-4-yl)-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(-c6csc(N)n6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is DAXORUDEYIDMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4S/c1-38-24-11-9-21(14-20(24)16-26(38)30(41)42)35-31(43)33(12-5-13-33)37-29(40)19-8-10-22-25(15-19)39(2)28(23-17-44-32(34)36-23)27(22)18-6-3-4-7-18/h8-11,14-18H,3-7,12-13H2,1-2H3,(H2,34,36)(H,35,43)(H,37,40)(H,41,42).
What are the key properties of 5-[[1-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 610.74 g/mol, XLogP of 6.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71461070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).