ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate

C29H34FN3O4S — CID 3291588

About ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate

ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate (PubChem CID 3291588) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
• PubChem CID: 3291588
• Molecular Formula: C29H34FN3O4S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.23
• IUPAC Name: ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C(C)CC)cc1
• InChI: InChI=1S/C29H34FN3O4S/c1-5-21(4)33(29(36)31-25-13-9-23(10-14-25)28(35)37-6-2)19-27(34)32(18-26-20(3)15-16-38-26)17-22-7-11-24(30)12-8-22/h7-16,21H,5-6,17-19H2,1-4H3,(H,31,36)
• InChIKey: MQZZVDDCHAJXRR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate (CID 3291588) is ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C(C)CC)cc1.

What is the InChIKey of ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

The InChIKey is MQZZVDDCHAJXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-5-21(4)33(29(36)31-25-13-9-23(10-14-25)28(35)37-6-2)19-27(34)32(18-26-20(3)15-16-38-26)17-22-7-11-24(30)12-8-22/h7-16,21H,5-6,17-19H2,1-4H3,(H,31,36).

What are the key properties of ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate has a molecular weight of 539.67 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 3291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).