(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

C22H32N2O12 — CID 88531063

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)CCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H32N2O12/c1-21(2,3)34-18(29)11-23(12-19(30)35-22(4,5)6)14(25)9-10-17(28)32-13-33-20(31)36-24-15(26)7-8-16(24)27/h7-13H2,1-6H3
InChIKeyFSDZBICEMHDNCG-UHFFFAOYSA-N
MW516.50 g/mol
LogP1.00
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 88531063) has the molecular formula C22H32N2O12 and a molecular weight of 516.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID88531063
Molecular FormulaC22H32N2O12
Molecular Weight516.50 g/mol
Exact Mass516.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)CCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H32N2O12/c1-21(2,3)34-18(29)11-23(12-19(30)35-22(4,5)6)14(25)9-10-17(28)32-13-33-20(31)36-24-15(26)7-8-16(24)27/h7-13H2,1-6H3
InChIKeyFSDZBICEMHDNCG-UHFFFAOYSA-N
XLogP1.00
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 10556782
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470
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
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
tert-butyl 2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetate
CID 162050928
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
2-amino-N-(2-oxopentyl)acetamide;methyl 2-[(5-amino-4-oxopentanoyl)-[2,5-dioxo-5-(2-oxopentylamino)pentyl]amino]acetate;methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]acetate;methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]acetate
CID 158097010
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(3-ethenoxypropoxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 58862845
tert-butyl carbamate;(2,5-dioxopyrrolidin-1-yl) 2-aminoacetate
CID 143366500
(2,5-dioxopyrrolidin-1-yl) 4-(didodecylamino)-4-oxobutanoate
CID 102377713
tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 162131935

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 88531063) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)CCC(=O)OCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is FSDZBICEMHDNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O12/c1-21(2,3)34-18(29)11-23(12-19(30)35-22(4,5)6)14(25)9-10-17(28)32-13-33-20(31)36-24-15(26)7-8-16(24)27/h7-13H2,1-6H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 516.50 g/mol, XLogP of 1.00, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 88531063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).