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

C38H37N5O4S — CID 71462824

IUPAC5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-1,3-thiazol-4-yl)indole-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(-c5csc(-c6ccccc6)n5)n(C)c4c3)ccc21
InChIInChI=1S/C38H37N5O4S/c1-38(2,37(47)39-26-15-17-29-25(18-26)20-31(36(45)46)42(29)3)41-34(44)24-14-16-27-30(19-24)43(4)33(32(27)22-10-8-9-11-22)28-21-48-35(40-28)23-12-6-5-7-13-23/h5-7,12-22H,8-11H2,1-4H3,(H,39,47)(H,41,44)(H,45,46)
InChIKeyMBGWOYLPBBNZAH-UHFFFAOYSA-N
MW659.81 g/mol
LogP7.96
Rot. Bonds8

About 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-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-phenyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71462824) has the molecular formula C38H37N5O4S and a molecular weight of 659.81 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-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-phenyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71462824
Molecular FormulaC38H37N5O4S
Molecular Weight659.81 g/mol
Exact Mass659.26
IUPAC Name5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-1,3-thiazol-4-yl)indole-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(-c5csc(-c6ccccc6)n5)n(C)c4c3)ccc21
InChIInChI=1S/C38H37N5O4S/c1-38(2,37(47)39-26-15-17-29-25(18-26)20-31(36(45)46)42(29)3)41-34(44)24-14-16-27-30(19-24)43(4)33(32(27)22-10-8-9-11-22)28-21-48-35(40-28)23-12-6-5-7-13-23/h5-7,12-22H,8-11H2,1-4H3,(H,39,47)(H,41,44)(H,45,46)
InChIKeyMBGWOYLPBBNZAH-UHFFFAOYSA-N
XLogP7.96
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-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-phenyl-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-phenyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71462824) is 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-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-phenyl-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-phenyl-1,3-thiazol-4-yl)indole-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(-c5csc(-c6ccccc6)n5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is MBGWOYLPBBNZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O4S/c1-38(2,37(47)39-26-15-17-29-25(18-26)20-31(36(45)46)42(29)3)41-34(44)24-14-16-27-30(19-24)43(4)33(32(27)22-10-8-9-11-22)28-21-48-35(40-28)23-12-6-5-7-13-23/h5-7,12-22H,8-11H2,1-4H3,(H,39,47)(H,41,44)(H,45,46).
What are the key properties of 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-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-phenyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 659.81 g/mol, XLogP of 7.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-cyclopentyl-1-methyl-2-(2-phenyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71462824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).