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

C34H38N6O4S — CID 71457451

IUPAC5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1
InChIInChI=1S/C34H38N6O4S/c1-34(2,32(44)35-22-12-14-25-21(15-22)17-27(31(42)43)39(25)5)37-30(41)20-11-13-23-26(16-20)40(6)29(28(23)19-9-7-8-10-19)24-18-45-33(36-24)38(3)4/h11-19H,7-10H2,1-6H3,(H,35,44)(H,37,41)(H,42,43)
InChIKeySPHHTKULYKKQSQ-UHFFFAOYSA-N
MW626.78 g/mol
LogP6.36
Rot. Bonds8

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

5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71457451) has the molecular formula C34H38N6O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71457451
Molecular FormulaC34H38N6O4S
Molecular Weight626.78 g/mol
Exact Mass626.27
IUPAC Name5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc5c(c4)cc(C(=O)O)n5C)cc3n2C)cs1
InChIInChI=1S/C34H38N6O4S/c1-34(2,32(44)35-22-12-14-25-21(15-22)17-27(31(42)43)39(25)5)37-30(41)20-11-13-23-26(16-20)40(6)29(28(23)19-9-7-8-10-19)24-18-45-33(36-24)38(3)4/h11-19H,7-10H2,1-6H3,(H,35,44)(H,37,41)(H,42,43)
InChIKeySPHHTKULYKKQSQ-UHFFFAOYSA-N
XLogP6.36
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-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-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71457451) is 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is CN(C)c1nc(-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-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is SPHHTKULYKKQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4S/c1-34(2,32(44)35-22-12-14-25-21(15-22)17-27(31(42)43)39(25)5)37-30(41)20-11-13-23-26(16-20)40(6)29(28(23)19-9-7-8-10-19)24-18-45-33(36-24)38(3)4/h11-19H,7-10H2,1-6H3,(H,35,44)(H,37,41)(H,42,43).
What are the key properties of 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 626.78 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71457451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).