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

C33H34N4O4S — CID 71462804

IUPAC5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-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(-c5ccsc5)n(C)c4c3)ccc21
InChIInChI=1S/C33H34N4O4S/c1-33(2,32(41)34-23-10-12-25-22(15-23)17-27(31(39)40)36(25)3)35-30(38)20-9-11-24-26(16-20)37(4)29(21-13-14-42-18-21)28(24)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,34,41)(H,35,38)(H,39,40)
InChIKeyIHWQLIZKADAFGD-UHFFFAOYSA-N
MW582.73 g/mol
LogP6.90
Rot. Bonds7

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

5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71462804) has the molecular formula C33H34N4O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71462804
Molecular FormulaC33H34N4O4S
Molecular Weight582.73 g/mol
Exact Mass582.23
IUPAC Name5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-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(-c5ccsc5)n(C)c4c3)ccc21
InChIInChI=1S/C33H34N4O4S/c1-33(2,32(41)34-23-10-12-25-22(15-23)17-27(31(39)40)36(25)3)35-30(38)20-9-11-24-26(16-20)37(4)29(21-13-14-42-18-21)28(24)19-7-5-6-8-19/h9-19H,5-8H2,1-4H3,(H,34,41)(H,35,38)(H,39,40)
InChIKeyIHWQLIZKADAFGD-UHFFFAOYSA-N
XLogP6.90
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71462804) is 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-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(-c5ccsc5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is IHWQLIZKADAFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S/c1-33(2,32(41)34-23-10-12-25-22(15-23)17-27(31(39)40)36(25)3)35-30(38)20-9-11-24-26(16-20)37(4)29(21-13-14-42-18-21)28(24)19-7-5-6-8-19/h9-19H,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-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 582.73 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71462804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).