(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate

C17H24N4O8 — CID 78324260

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate
SMILESCC1(CCC(=O)NCCCCCC(=O)OCOC(=O)ON2C(=O)CCC2=O)N=N1
InChIInChI=1S/C17H24N4O8/c1-17(19-20-17)9-8-12(22)18-10-4-2-3-5-15(25)27-11-28-16(26)29-21-13(23)6-7-14(21)24/h2-11H2,1H3,(H,18,22)
InChIKeySYNOPMXKNGQIQL-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.34
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate (PubChem CID 78324260) has the molecular formula C17H24N4O8 and a molecular weight of 412.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate
PubChem CID78324260
Molecular FormulaC17H24N4O8
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate
SMILESCC1(CCC(=O)NCCCCCC(=O)OCOC(=O)ON2C(=O)CCC2=O)N=N1
InChIInChI=1S/C17H24N4O8/c1-17(19-20-17)9-8-12(22)18-10-4-2-3-5-15(25)27-11-28-16(26)29-21-13(23)6-7-14(21)24/h2-11H2,1H3,(H,18,22)
InChIKeySYNOPMXKNGQIQL-UHFFFAOYSA-N
XLogP1.34
TPSA153.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410
(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) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426
(2,5-dioxopyrrolidin-1-yl) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392
(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
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470
(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
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide
CID 170903639
(2,5-dioxopyrrolidin-1-yl) 5-(2-methoxyethoxycarbonylamino)pentanoate
CID 59112809
3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide
CID 170917059

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate (CID 78324260) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate is CC1(CCC(=O)NCCCCCC(=O)OCOC(=O)ON2C(=O)CCC2=O)N=N1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate?
The InChIKey is SYNOPMXKNGQIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O8/c1-17(19-20-17)9-8-12(22)18-10-4-2-3-5-15(25)27-11-28-16(26)29-21-13(23)6-7-14(21)24/h2-11H2,1H3,(H,18,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate has a molecular weight of 412.40 g/mol, XLogP of 1.34, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate is sourced from PubChem (CID 78324260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).