[4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate

C35H53N5O9 — CID 178093622

About [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate

[4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate (PubChem CID 178093622) has the molecular formula C35H53N5O9 and a molecular weight of 687.84 g/mol. Its IUPAC name is [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate.

Molecular Properties

• Compound Name: [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate
• PubChem CID: 178093622
• Molecular Formula: C35H53N5O9
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.38
• IUPAC Name: [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate
• SMILES: CCC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)CCN2C(=O)CC(CC)C2=O)cc1
• InChI: InChI=1S/C35H53N5O9/c1-8-25-20-30(44)40(33(25)47)18-15-28(42)39-34(4,5)17-19-49-35(6,7)16-14-27(41)36-21-29(43)37-23(3)32(46)38-26-12-10-24(11-13-26)22-48-31(45)9-2/h10-13,23,25H,8-9,14-22H2,1-7H3,(H,36,41)(H,37,43)(H,38,46)(H,39,42)
• InChIKey: ORXLIMIYFZGVMC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate?

The IUPAC name of [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate (CID 178093622) is [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate.

What is the SMILES notation for [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate?

The canonical SMILES for [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate is CCC(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)CCN2C(=O)CC(CC)C2=O)cc1.

What is the InChIKey of [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate?

The InChIKey is ORXLIMIYFZGVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O9/c1-8-25-20-30(44)40(33(25)47)18-15-28(42)39-34(4,5)17-19-49-35(6,7)16-14-27(41)36-21-29(43)37-23(3)32(46)38-26-12-10-24(11-13-26)22-48-31(45)9-2/h10-13,23,25H,8-9,14-22H2,1-7H3,(H,36,41)(H,37,43)(H,38,46)(H,39,42).

What are the key properties of [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate?

[4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate has a molecular weight of 687.84 g/mol, XLogP of 2.73, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate is sourced from PubChem (CID 178093622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).