(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate

C20H32N4O6 — CID 101206729

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H32N4O6/c1-14-15(23-20(29)22-14)8-4-2-5-9-16(25)21-13-7-3-6-10-19(28)30-24-17(26)11-12-18(24)27/h14-15H,2-13H2,1H3,(H,21,25)(H2,22,23,29)/t14-,15+/m0/s1
InChIKeyUPLIODHTSQTWKI-LSDHHAIUSA-N
MW424.50 g/mol
LogP1.29
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate (PubChem CID 101206729) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
PubChem CID101206729
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H32N4O6/c1-14-15(23-20(29)22-14)8-4-2-5-9-16(25)21-13-7-3-6-10-19(28)30-24-17(26)11-12-18(24)27/h14-15H,2-13H2,1H3,(H,21,25)(H2,22,23,29)/t14-,15+/m0/s1
InChIKeyUPLIODHTSQTWKI-LSDHHAIUSA-N
XLogP1.29
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoyl]amino]propanoate
CID 162523429
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 87428859
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
methyl 5-(5-methyl-2-oxoimidazolidin-4-yl)pentanoate
CID 101336229
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175647858
(2,5-dioxopyrrolidin-1-yl) 4-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoate
CID 124603219
N-hex-4-ynyl-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
CID 131983512
methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate
CID 87756990
(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[3-[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoylamino]octanoate
CID 118440512
(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate
CID 118440608
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
CID 91759535
(2,5-dioxopyrrolidin-1-yl) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate (CID 101206729) is (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate is C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate?
The InChIKey is UPLIODHTSQTWKI-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-14-15(23-20(29)22-14)8-4-2-5-9-16(25)21-13-7-3-6-10-19(28)30-24-17(26)11-12-18(24)27/h14-15H,2-13H2,1H3,(H,21,25)(H2,22,23,29)/t14-,15+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate has a molecular weight of 424.50 g/mol, XLogP of 1.29, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate is sourced from PubChem (CID 101206729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).