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

C34H36N6O4S — CID 71450263

IUPAC5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1
InChIInChI=1S/C34H36N6O4S/c1-35-33-37-24(18-45-33)29-28(19-7-4-5-8-19)23-11-9-20(16-26(23)40(29)3)30(41)38-34(13-6-14-34)32(44)36-22-10-12-25-21(15-22)17-27(31(42)43)39(25)2/h9-12,15-19H,4-8,13-14H2,1-3H3,(H,35,37)(H,36,44)(H,38,41)(H,42,43)
InChIKeyGEKRCAWKWFDHHG-UHFFFAOYSA-N
MW624.77 g/mol
LogP6.48
Rot. Bonds8

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

5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71450263) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71450263
Molecular FormulaC34H36N6O4S
Molecular Weight624.77 g/mol
Exact Mass624.25
IUPAC Name5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1
InChIInChI=1S/C34H36N6O4S/c1-35-33-37-24(18-45-33)29-28(19-7-4-5-8-19)23-11-9-20(16-26(23)40(29)3)30(41)38-34(13-6-14-34)32(44)36-22-10-12-25-21(15-22)17-27(31(42)43)39(25)2/h9-12,15-19H,4-8,13-14H2,1-3H3,(H,35,37)(H,36,44)(H,38,41)(H,42,43)
InChIKeyGEKRCAWKWFDHHG-UHFFFAOYSA-N
XLogP6.48
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 56.48
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-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71450263) is 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is CNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)cs1.
What is the InChIKey of 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is GEKRCAWKWFDHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-35-33-37-24(18-45-33)29-28(19-7-4-5-8-19)23-11-9-20(16-26(23)40(29)3)30(41)38-34(13-6-14-34)32(44)36-22-10-12-25-21(15-22)17-27(31(42)43)39(25)2/h9-12,15-19H,4-8,13-14H2,1-3H3,(H,35,37)(H,36,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 624.77 g/mol, XLogP of 6.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71450263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).