4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid

C33H55N3O8 — CID 118227409

IUPAC4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
SMILESCCOC(=O)C(C)C(CC(C)(C)C1C(=O)N(C)C(=O)C1CC(C)(C)C1C(=O)N(CCN(C)C)C(=O)C1CC(C)(C)C)C(=O)O
InChIInChI=1S/C33H55N3O8/c1-13-44-30(43)19(2)20(29(41)42)17-32(6,7)23-22(25(37)35(12)27(23)39)18-33(8,9)24-21(16-31(3,4)5)26(38)36(28(24)40)15-14-34(10)11/h19-24H,13-18H2,1-12H3,(H,41,42)
InChIKeySEIAJFULGCKMPL-UHFFFAOYSA-N
MW621.82 g/mol
LogP3.55
Rot. Bonds14

About 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid

4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid (PubChem CID 118227409) has the molecular formula C33H55N3O8 and a molecular weight of 621.82 g/mol. Its IUPAC name is 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
PubChem CID118227409
Molecular FormulaC33H55N3O8
Molecular Weight621.82 g/mol
Exact Mass621.40
IUPAC Name4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
SMILESCCOC(=O)C(C)C(CC(C)(C)C1C(=O)N(C)C(=O)C1CC(C)(C)C1C(=O)N(CCN(C)C)C(=O)C1CC(C)(C)C)C(=O)O
InChIInChI=1S/C33H55N3O8/c1-13-44-30(43)19(2)20(29(41)42)17-32(6,7)23-22(25(37)35(12)27(23)39)18-33(8,9)24-21(16-31(3,4)5)26(38)36(28(24)40)15-14-34(10)11/h19-24H,13-18H2,1-12H3,(H,41,42)
InChIKeySEIAJFULGCKMPL-UHFFFAOYSA-N
XLogP3.55
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid?
The IUPAC name of 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid (CID 118227409) is 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid is CCOC(=O)C(C)C(CC(C)(C)C1C(=O)N(C)C(=O)C1CC(C)(C)C1C(=O)N(CCN(C)C)C(=O)C1CC(C)(C)C)C(=O)O.
What is the InChIKey of 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid?
The InChIKey is SEIAJFULGCKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O8/c1-13-44-30(43)19(2)20(29(41)42)17-32(6,7)23-22(25(37)35(12)27(23)39)18-33(8,9)24-21(16-31(3,4)5)26(38)36(28(24)40)15-14-34(10)11/h19-24H,13-18H2,1-12H3,(H,41,42).
What are the key properties of 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid?
4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid has a molecular weight of 621.82 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-[2-(dimethylamino)ethyl]-4-(2,2-dimethylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-1-methyl-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-4-methylpentanoic acid is sourced from PubChem (CID 118227409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).