[4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid

C32H49N3O14 — CID 171065768

About [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid

[4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid (PubChem CID 171065768) has the molecular formula C32H49N3O14 and a molecular weight of 699.75 g/mol. Its IUPAC name is [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid.

Molecular Properties

• Compound Name: [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid
• PubChem CID: 171065768
• Molecular Formula: C32H49N3O14
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.32
• IUPAC Name: [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid
• SMILES: CC.CC(=O)OCc1ccc(OC2OC[C@@H](O)C[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCN2C(=O)CC(C)C2=O)c1.O=CO
• InChI: InChI=1S/C29H41N3O12.C2H6.CH2O2/c1-18-13-27(38)32(28(18)39)8-10-41-12-11-40-9-6-25(36)30-7-5-26(37)31-22-14-20(16-42-19(2)33)3-4-24(22)44-29-23(35)15-21(34)17-43-29;1-2;2-1-3/h3-4,14,18,21,23,29,34-35H,5-13,15-17H2,1-2H3,(H,30,36)(H,31,37);1-2H3;1H,(H,2,3)/t18?,21-,23+,29?;;/m0../s1
• InChIKey: SVSMLSRWEIMSGB-HNLPHKEHSA-N
• XLogP: 0.59
• TPSA: 236.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid?

The IUPAC name of [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid (CID 171065768) is [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid.

What is the SMILES notation for [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid?

The canonical SMILES for [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid is CC.CC(=O)OCc1ccc(OC2OC[C@@H](O)C[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCN2C(=O)CC(C)C2=O)c1.O=CO.

What is the InChIKey of [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid?

The InChIKey is SVSMLSRWEIMSGB-HNLPHKEHSA-N. The full InChI is InChI=1S/C29H41N3O12.C2H6.CH2O2/c1-18-13-27(38)32(28(18)39)8-10-41-12-11-40-9-6-25(36)30-7-5-26(37)31-22-14-20(16-42-19(2)33)3-4-24(22)44-29-23(35)15-21(34)17-43-29;1-2;2-1-3/h3-4,14,18,21,23,29,34-35H,5-13,15-17H2,1-2H3,(H,30,36)(H,31,37);1-2H3;1H,(H,2,3)/t18?,21-,23+,29?;;/m0../s1.

What are the key properties of [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid?

[4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid has a molecular weight of 699.75 g/mol, XLogP of 0.59, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-3-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenyl]methyl acetate;ethane;formic acid is sourced from PubChem (CID 171065768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).