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

C34H36N6O5S — CID 71453933

IUPAC5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1
InChIInChI=1S/C34H36N6O5S/c1-18(41)35-33-37-24(17-46-33)29-28(19-8-6-7-9-19)23-12-10-20(15-26(23)40(29)5)30(42)38-34(2,3)32(45)36-22-11-13-25-21(14-22)16-27(31(43)44)39(25)4/h10-17,19H,6-9H2,1-5H3,(H,36,45)(H,38,42)(H,43,44)(H,35,37,41)
InChIKeyXXFLNOHGBFSIOU-UHFFFAOYSA-N
MW640.77 g/mol
LogP6.25
Rot. Bonds8

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

5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71453933) has the molecular formula C34H36N6O5S and a molecular weight of 640.77 g/mol. Its IUPAC name is 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71453933
Molecular FormulaC34H36N6O5S
Molecular Weight640.77 g/mol
Exact Mass640.25
IUPAC Name5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1
InChIInChI=1S/C34H36N6O5S/c1-18(41)35-33-37-24(17-46-33)29-28(19-8-6-7-9-19)23-12-10-20(15-26(23)40(29)5)30(42)38-34(2,3)32(45)36-22-11-13-25-21(14-22)16-27(31(43)44)39(25)4/h10-17,19H,6-9H2,1-5H3,(H,36,45)(H,38,42)(H,43,44)(H,35,37,41)
InChIKeyXXFLNOHGBFSIOU-UHFFFAOYSA-N
XLogP6.25
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 56.25
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-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71453933) is 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is CC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1.
What is the InChIKey of 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is XXFLNOHGBFSIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5S/c1-18(41)35-33-37-24(17-46-33)29-28(19-8-6-7-9-19)23-12-10-20(15-26(23)40(29)5)30(42)38-34(2,3)32(45)36-22-11-13-25-21(14-22)16-27(31(43)44)39(25)4/h10-17,19H,6-9H2,1-5H3,(H,36,45)(H,38,42)(H,43,44)(H,35,37,41).
What are the key properties of 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 640.77 g/mol, XLogP of 6.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71453933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).