5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C34H34N4O4S — CID 71450260

IUPAC5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C34H34N4O4S/c1-37-26-11-9-24(16-23(26)18-28(37)32(40)41)35-33(42)34(13-5-14-34)36-31(39)21-8-10-25-27(17-21)38(2)30(22-12-15-43-19-22)29(25)20-6-3-4-7-20/h8-12,15-20H,3-7,13-14H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)
InChIKeyKVZVLKHDEYWPCH-UHFFFAOYSA-N
MW594.74 g/mol
LogP7.05
Rot. Bonds7

About 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71450260) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71450260
Molecular FormulaC34H34N4O4S
Molecular Weight594.74 g/mol
Exact Mass594.23
IUPAC Name5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C34H34N4O4S/c1-37-26-11-9-24(16-23(26)18-28(37)32(40)41)35-33(42)34(13-5-14-34)36-31(39)21-8-10-25-27(17-21)38(2)30(22-12-15-43-19-22)29(25)20-6-3-4-7-20/h8-12,15-20H,3-7,13-14H2,1-2H3,(H,35,42)(H,36,39)(H,40,41)
InChIKeyKVZVLKHDEYWPCH-UHFFFAOYSA-N
XLogP7.05
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71450260) is 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is KVZVLKHDEYWPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-37-26-11-9-24(16-23(26)18-28(37)32(40)41)35-33(42)34(13-5-14-34)36-31(39)21-8-10-25-27(17-21)38(2)30(22-12-15-43-19-22)29(25)20-6-3-4-7-20/h8-12,15-20H,3-7,13-14H2,1-2H3,(H,35,42)(H,36,39)(H,40,41).
What are the key properties of 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 594.74 g/mol, XLogP of 7.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71450260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).