propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate

C27H38N2O6S2 — CID 5144166

About propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate

propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 5144166) has the molecular formula C27H38N2O6S2 and a molecular weight of 550.74 g/mol. Its IUPAC name is propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 5144166
• Molecular Formula: C27H38N2O6S2
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.22
• IUPAC Name: propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: CCc1c(C)sc(NC(=O)CCCC(=O)Nc2sc(C)c(CC)c2C(=O)OC(C)C)c1C(=O)OC(C)C
• InChI: InChI=1S/C27H38N2O6S2/c1-9-18-16(7)36-24(22(18)26(32)34-14(3)4)28-20(30)12-11-13-21(31)29-25-23(27(33)35-15(5)6)19(10-2)17(8)37-25/h14-15H,9-13H2,1-8H3,(H,28,30)(H,29,31)
• InChIKey: ULLRCUGSNKOOIB-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate (CID 5144166) is propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CCCC(=O)Nc2sc(C)c(CC)c2C(=O)OC(C)C)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate?

The InChIKey is ULLRCUGSNKOOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6S2/c1-9-18-16(7)36-24(22(18)26(32)34-14(3)4)28-20(30)12-11-13-21(31)29-25-23(27(33)35-15(5)6)19(10-2)17(8)37-25/h14-15H,9-13H2,1-8H3,(H,28,30)(H,29,31).

What are the key properties of propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate?

propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 550.74 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5144166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).