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

C30H38N4O5S — CID 163434733

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

4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 163434733) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is 4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
• PubChem CID: 163434733
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: 4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
• SMILES: CCN(C(=O)Cn1c(C(=O)NCC2CCC(C(=O)NCCCC(=O)O)CC2)cc2sccc21)c1cccc(C)c1
• InChI: InChI=1S/C30H38N4O5S/c1-3-33(23-7-4-6-20(2)16-23)27(35)19-34-24-13-15-40-26(24)17-25(34)30(39)32-18-21-9-11-22(12-10-21)29(38)31-14-5-8-28(36)37/h4,6-7,13,15-17,21-22H,3,5,8-12,14,18-19H2,1-2H3,(H,31,38)(H,32,39)(H,36,37)
• InChIKey: ATMKYEANSMWRED-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]methyl]cyclohexanecarbonyl]amino]butanoic acid?

The IUPAC name of 4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid (CID 163434733) is 4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic 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]methyl]cyclohexanecarbonyl]amino]butanoic acid?

The canonical SMILES for 4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid is CCN(C(=O)Cn1c(C(=O)NCC2CCC(C(=O)NCCCC(=O)O)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]methyl]cyclohexanecarbonyl]amino]butanoic acid?

The InChIKey is ATMKYEANSMWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-3-33(23-7-4-6-20(2)16-23)27(35)19-34-24-13-15-40-26(24)17-25(34)30(39)32-18-21-9-11-22(12-10-21)29(38)31-14-5-8-28(36)37/h4,6-7,13,15-17,21-22H,3,5,8-12,14,18-19H2,1-2H3,(H,31,38)(H,32,39)(H,36,37).

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

4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 566.72 g/mol, XLogP of 4.58, 12 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]methyl]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 163434733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).