(2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate

C22H38N4O5 — CID 159370247

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate
SMILES[2H]C([2H])N1CC(C)N(C([2H])[2H])C(C)C1C(C)(C)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H38N4O5/c1-15-14-24(5)20(16(2)25(15)6)22(3,4)21(30)23-13-9-7-8-10-19(29)31-26-17(27)11-12-18(26)28/h15-16,20H,7-14H2,1-6H3,(H,23,30)/i5D2,6D2
InChIKeyLDPJGMXUWQXMLV-NZLXMSDQSA-N
MW442.59 g/mol
LogP1.32
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate (PubChem CID 159370247) has the molecular formula C22H38N4O5 and a molecular weight of 442.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate
PubChem CID159370247
Molecular FormulaC22H38N4O5
Molecular Weight442.59 g/mol
Exact Mass442.31
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate
SMILES[2H]C([2H])N1CC(C)N(C([2H])[2H])C(C)C1C(C)(C)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H38N4O5/c1-15-14-24(5)20(16(2)25(15)6)22(3,4)21(30)23-13-9-7-8-10-19(29)31-26-17(27)11-12-18(26)28/h15-16,20H,7-14H2,1-6H3,(H,23,30)/i5D2,6D2
InChIKeyLDPJGMXUWQXMLV-NZLXMSDQSA-N
XLogP1.32
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1,4-bis(dideuteriomethyl)-5-methylpiperazin-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1-(deuteriomethyl)-4,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1-(dideuteriomethyl)-4,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[4-(dideuteriomethyl)-5-methyl-1-(trideuteriomethyl)piperazin-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[4,5-dimethyl-1-(trideuteriomethyl)piperazin-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-methyl-2-[5-methyl-1,4-bis(trideuteriomethyl)piperazin-2-yl]propanoyl]amino]propanoylamino]propanoate
CID 159975894
(2,5-dioxopyrrolidin-1-yl) 5-(2-methoxyethoxycarbonylamino)pentanoate
CID 59112809
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,6-13C3,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,5,6-13C3,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate
CID 158941583
(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
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) N-[4-[[3-methyl-1,4,5-tri((113C)methyl)-(2,3,5,6-13C4,1,4-15N2)1,4-diazinane-2-carbonyl]amino]butyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[4-[[3-methyl-1,4,5-tri((113C)methyl)-(2,3,5,6-13C4,415N)1,4-diazinane-2-carbonyl](15N)amino]butyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[4-[[3-methyl-1,4,5-tri((113C)methyl)-(2,5,6-13C3,415N)1,4-diazinane-2-carbonyl](15N)amino]butyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[4-[[1,3,4,5-tetra((113C)methyl)-(2,3,5,6-13C4)1,4-diazinane-2-carbonyl](15N)amino]butyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[4-[[1,3,4,5-tetra((113C)methyl)-(2,3,5,6-13C4,1,4-15N2)1,4-diazinane-2-carbonyl]amino]butyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[4-[[1,3,4,5-tetra((113C)methyl)-(2,3,5,6-13C4,415N)1,4-diazinane-2-carbonyl]amino]butyl]carbamate
CID 158845072
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
(2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate
CID 169187635
(2,5-dioxopyrrolidin-1-yl) 6-[(2,6-dichlorobenzoyl)amino]hexanoate
CID 18006764
(2,5-dioxopyrrolidin-1-yl) 6-[(4-benzoylbenzoyl)amino]hexanoate
CID 18671258

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate (CID 159370247) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate is [2H]C([2H])N1CC(C)N(C([2H])[2H])C(C)C1C(C)(C)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate?
The InChIKey is LDPJGMXUWQXMLV-NZLXMSDQSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-15-14-24(5)20(16(2)25(15)6)22(3,4)21(30)23-13-9-7-8-10-19(29)31-26-17(27)11-12-18(26)28/h15-16,20H,7-14H2,1-6H3,(H,23,30)/i5D2,6D2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate has a molecular weight of 442.59 g/mol, XLogP of 1.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[1,4-bis(dideuteriomethyl)-3,5-dimethylpiperazin-2-yl]-2-methylpropanoyl]amino]hexanoate is sourced from PubChem (CID 159370247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).