ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate

C26H36N2O7 — CID 4544780

About ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate

ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate (PubChem CID 4544780) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate
• PubChem CID: 4544780
• Molecular Formula: C26H36N2O7
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.25
• IUPAC Name: ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(C)C
• InChI: InChI=1S/C26H36N2O7/c1-6-34-26(31)12-11-24(29)28(19(2)3)18-25(30)27(17-21-8-7-15-35-21)14-13-20-9-10-22(32-4)23(16-20)33-5/h7-10,15-16,19H,6,11-14,17-18H2,1-5H3
• InChIKey: ZNXDDFLQDDMDNP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 98.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate (CID 4544780) is ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(C)C.

What is the InChIKey of ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate?

The InChIKey is ZNXDDFLQDDMDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7/c1-6-34-26(31)12-11-24(29)28(19(2)3)18-25(30)27(17-21-8-7-15-35-21)14-13-20-9-10-22(32-4)23(16-20)33-5/h7-10,15-16,19H,6,11-14,17-18H2,1-5H3.

What are the key properties of ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate?

ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate has a molecular weight of 488.58 g/mol, XLogP of 3.45, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate is sourced from PubChem (CID 4544780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).