methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate

C25H30N2O7 — CID 3388861

About methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate

methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate (PubChem CID 3388861) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate
• PubChem CID: 3388861
• Molecular Formula: C25H30N2O7
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.21
• IUPAC Name: methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C25H30N2O7/c1-4-12-26(23(28)6-5-7-25(30)31-3)16-24(29)27(15-20-10-8-18(2)34-20)14-19-9-11-21-22(13-19)33-17-32-21/h4,8-11,13H,1,5-7,12,14-17H2,2-3H3
• InChIKey: WPURBGLYSOJBBF-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 98.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate?

The IUPAC name of methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate (CID 3388861) is methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)CCCC(=O)OC.

What is the InChIKey of methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate?

The InChIKey is WPURBGLYSOJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-4-12-26(23(28)6-5-7-25(30)31-3)16-24(29)27(15-20-10-8-18(2)34-20)14-19-9-11-21-22(13-19)33-17-32-21/h4,8-11,13H,1,5-7,12,14-17H2,2-3H3.

What are the key properties of methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate?

methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate has a molecular weight of 470.52 g/mol, XLogP of 3.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-5-oxopentanoate is sourced from PubChem (CID 3388861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).