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

C25H33FN2O4S — CID 3389991

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

ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 3389991) has the molecular formula C25H33FN2O4S and a molecular weight of 476.61 g/mol. Its IUPAC name is ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 3389991
• Molecular Formula: C25H33FN2O4S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.21
• IUPAC Name: ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(C)CC
• InChI: InChI=1S/C25H33FN2O4S/c1-5-19(4)28(23(29)11-12-25(31)32-6-2)17-24(30)27(16-22-18(3)13-14-33-22)15-20-7-9-21(26)10-8-20/h7-10,13-14,19H,5-6,11-12,15-17H2,1-4H3
• InChIKey: JBZVRYMEPGTMIX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
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]amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (CID 3389991) is ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

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

The canonical SMILES for ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(C)CC.

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

The InChIKey is JBZVRYMEPGTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4S/c1-5-19(4)28(23(29)11-12-25(31)32-6-2)17-24(30)27(16-22-18(3)13-14-33-22)15-20-7-9-21(26)10-8-20/h7-10,13-14,19H,5-6,11-12,15-17H2,1-4H3.

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

ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 476.61 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 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]amino]-4-oxobutanoate is sourced from PubChem (CID 3389991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).