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

C33H36N6O4S — CID 71452103

IUPAC5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1
InChIInChI=1S/C33H36N6O4S/c1-33(2,31(43)35-21-11-13-24-20(14-21)16-26(30(41)42)38(24)4)37-29(40)19-10-12-22-25(15-19)39(5)28(23-17-44-32(34-3)36-23)27(22)18-8-6-7-9-18/h10-18H,6-9H2,1-5H3,(H,34,36)(H,35,43)(H,37,40)(H,41,42)
InChIKeyIMGAGPNJUKRBGH-UHFFFAOYSA-N
MW612.76 g/mol
LogP6.34
Rot. Bonds8

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

5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71452103) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71452103
Molecular FormulaC33H36N6O4S
Molecular Weight612.76 g/mol
Exact Mass612.25
IUPAC Name5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1
InChIInChI=1S/C33H36N6O4S/c1-33(2,31(43)35-21-11-13-24-20(14-21)16-26(30(41)42)38(24)4)37-29(40)19-10-12-22-25(15-19)39(5)28(23-17-44-32(34-3)36-23)27(22)18-8-6-7-9-18/h10-18H,6-9H2,1-5H3,(H,34,36)(H,35,43)(H,37,40)(H,41,42)
InChIKeyIMGAGPNJUKRBGH-UHFFFAOYSA-N
XLogP6.34
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71452103) is 5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is CNc1nc(-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-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is IMGAGPNJUKRBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-33(2,31(43)35-21-11-13-24-20(14-21)16-26(30(41)42)38(24)4)37-29(40)19-10-12-22-25(15-19)39(5)28(23-17-44-32(34-3)36-23)27(22)18-8-6-7-9-18/h10-18H,6-9H2,1-5H3,(H,34,36)(H,35,43)(H,37,40)(H,41,42).
What are the key properties of 5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 612.76 g/mol, XLogP of 6.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71452103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).