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

C32H33N5O4S — CID 71461071

IUPAC5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)ccc21
InChIInChI=1S/C32H33N5O4S/c1-32(2,31(41)34-21-10-12-23-20(15-21)17-25(30(39)40)36(23)3)35-28(38)19-9-11-22-24(16-19)37(4)27(29-33-13-14-42-29)26(22)18-7-5-6-8-18/h9-18H,5-8H2,1-4H3,(H,34,41)(H,35,38)(H,39,40)
InChIKeyMIUCVPKLWUVORJ-UHFFFAOYSA-N
MW583.71 g/mol
LogP6.30
Rot. Bonds7

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

5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71461071) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71461071
Molecular FormulaC32H33N5O4S
Molecular Weight583.71 g/mol
Exact Mass583.23
IUPAC Name5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)ccc21
InChIInChI=1S/C32H33N5O4S/c1-32(2,31(41)34-21-10-12-23-20(15-21)17-25(30(39)40)36(23)3)35-28(38)19-9-11-22-24(16-19)37(4)27(29-33-13-14-42-29)26(22)18-7-5-6-8-18/h9-18H,5-8H2,1-4H3,(H,34,41)(H,35,38)(H,39,40)
InChIKeyMIUCVPKLWUVORJ-UHFFFAOYSA-N
XLogP6.30
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.30
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-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71461071) is 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is MIUCVPKLWUVORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-32(2,31(41)34-21-10-12-23-20(15-21)17-25(30(39)40)36(23)3)35-28(38)19-9-11-22-24(16-19)37(4)27(29-33-13-14-42-29)26(22)18-7-5-6-8-18/h9-18H,5-8H2,1-4H3,(H,34,41)(H,35,38)(H,39,40).
What are the key properties of 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 583.71 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71461071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).