(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate

C17H21N3O9 — CID 129055813

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
SMILESC[C@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O9/c1-10(17(27)29-20-14(24)8-9-15(20)25)18-11(21)4-2-3-5-16(26)28-19-12(22)6-7-13(19)23/h10H,2-9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyUDWVMWVCFSZIEE-JTQLQIEISA-N
MW411.37 g/mol
LogP-0.73
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate (PubChem CID 129055813) has the molecular formula C17H21N3O9 and a molecular weight of 411.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
PubChem CID129055813
Molecular FormulaC17H21N3O9
Molecular Weight411.37 g/mol
Exact Mass411.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
SMILESC[C@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O9/c1-10(17(27)29-20-14(24)8-9-15(20)25)18-11(21)4-2-3-5-16(26)28-19-12(22)6-7-13(19)23/h10H,2-9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyUDWVMWVCFSZIEE-JTQLQIEISA-N
XLogP-0.73
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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) 5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 170024756
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
CID 142732287
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
11-[dimethyl(propan-2-yl)silyl]-N-methylundecanamide;(2,5-dioxopyrrolidin-1-yl) 11-[dimethyl(propan-2-yl)silyl]undecanoate;methanamine;methane
CID 158726437
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropanoylamino)propanoate
CID 58554575
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate
CID 175170577
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1,2-diamino-1-oxohexan-3-yl]amino]-5-oxopentanoate
CID 88919145

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate (CID 129055813) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate is C[C@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate?
The InChIKey is UDWVMWVCFSZIEE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21N3O9/c1-10(17(27)29-20-14(24)8-9-15(20)25)18-11(21)4-2-3-5-16(26)28-19-12(22)6-7-13(19)23/h10H,2-9H2,1H3,(H,18,21)/t10-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate has a molecular weight of 411.37 g/mol, XLogP of -0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 129055813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).