4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid

C31H39N5O5S — CID 146521305

About 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid

4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 146521305) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 146521305
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
• SMILES: CCN(C(=O)Cn1c(C(=O)NC2CCC(C(=O)NC3CCN(C(=O)O)CC3)CC2)cc2sccc21)c1cccc(C)c1
• InChI: InChI=1S/C31H39N5O5S/c1-3-35(24-6-4-5-20(2)17-24)28(37)19-36-25-13-16-42-27(25)18-26(36)30(39)33-22-9-7-21(8-10-22)29(38)32-23-11-14-34(15-12-23)31(40)41/h4-6,13,16-18,21-23H,3,7-12,14-15,19H2,1-2H3,(H,32,38)(H,33,39)(H,40,41)
• InChIKey: KCWRBSSHYYIRJT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid (CID 146521305) is 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid is CCN(C(=O)Cn1c(C(=O)NC2CCC(C(=O)NC3CCN(C(=O)O)CC3)CC2)cc2sccc21)c1cccc(C)c1.

What is the InChIKey of 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is KCWRBSSHYYIRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-3-35(24-6-4-5-20(2)17-24)28(37)19-36-25-13-16-42-27(25)18-26(36)30(39)33-22-9-7-21(8-10-22)29(38)32-23-11-14-34(15-12-23)31(40)41/h4-6,13,16-18,21-23H,3,7-12,14-15,19H2,1-2H3,(H,32,38)(H,33,39)(H,40,41).

What are the key properties of 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid?

4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 593.75 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146521305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).