4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione

C29H41N3O14 — CID 161302821

About 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione

4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione (PubChem CID 161302821) has the molecular formula C29H41N3O14 and a molecular weight of 655.65 g/mol. Its IUPAC name is 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione.

Molecular Properties

• Compound Name: 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione
• PubChem CID: 161302821
• Molecular Formula: C29H41N3O14
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.26
• IUPAC Name: 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione
• SMILES: COC(=O)C(CCCCNC(=O)CCC(=O)O)CC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O.O=C1CCC(=O)O1
• InChI: InChI=1S/C25H37N3O11.C4H4O3/c1-37-25(36)18(4-2-3-10-26-20(30)5-8-24(34)35)16-19(29)17-39-15-14-38-13-11-27-21(31)9-12-28-22(32)6-7-23(28)33;5-3-1-2-4(6)7-3/h6-7,18H,2-5,8-17H2,1H3,(H,26,30)(H,27,31)(H,34,35);1-2H2
• InChIKey: VHVQRLVFFZZZEZ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 238.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione?

The IUPAC name of 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione (CID 161302821) is 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione.

What is the SMILES notation for 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione?

The canonical SMILES for 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione is COC(=O)C(CCCCNC(=O)CCC(=O)O)CC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O.O=C1CCC(=O)O1.

What is the InChIKey of 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione?

The InChIKey is VHVQRLVFFZZZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O11.C4H4O3/c1-37-25(36)18(4-2-3-10-26-20(30)5-8-24(34)35)16-19(29)17-39-15-14-38-13-11-27-21(31)9-12-28-22(32)6-7-23(28)33;5-3-1-2-4(6)7-3/h6-7,18H,2-5,8-17H2,1H3,(H,26,30)(H,27,31)(H,34,35);1-2H2.

What are the key properties of 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione?

4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione has a molecular weight of 655.65 g/mol, XLogP of -0.80, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-5-methoxycarbonyl-7-oxooctyl]amino]-4-oxobutanoic acid;oxolane-2,5-dione is sourced from PubChem (CID 161302821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).