(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate

C20H28N4O8S — CID 121459701

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate
SMILESCC(=O)C(CSC1CC(=O)N(CCCCCC(=O)ON2C(=O)CCC2=O)C1=O)NC(=O)CN
InChIInChI=1S/C20H28N4O8S/c1-12(25)13(22-15(26)10-21)11-33-14-9-18(29)23(20(14)31)8-4-2-3-5-19(30)32-24-16(27)6-7-17(24)28/h13-14H,2-11,21H2,1H3,(H,22,26)
InChIKeyZIURIFPQOPDZHP-UHFFFAOYSA-N
MW484.53 g/mol
LogP-0.95
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate (PubChem CID 121459701) has the molecular formula C20H28N4O8S and a molecular weight of 484.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate
PubChem CID121459701
Molecular FormulaC20H28N4O8S
Molecular Weight484.53 g/mol
Exact Mass484.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate
SMILESCC(=O)C(CSC1CC(=O)N(CCCCCC(=O)ON2C(=O)CCC2=O)C1=O)NC(=O)CN
InChIInChI=1S/C20H28N4O8S/c1-12(25)13(22-15(26)10-21)11-33-14-9-18(29)23(20(14)31)8-4-2-3-5-19(30)32-24-16(27)6-7-17(24)28/h13-14H,2-11,21H2,1H3,(H,22,26)
InChIKeyZIURIFPQOPDZHP-UHFFFAOYSA-N
XLogP-0.95
TPSA173.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid
CID 144975415
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
CID 142732287
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
CID 154664302
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060
methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 145202629
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide
CID 146387487

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate (CID 121459701) is (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate is CC(=O)C(CSC1CC(=O)N(CCCCCC(=O)ON2C(=O)CCC2=O)C1=O)NC(=O)CN.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate?
The InChIKey is ZIURIFPQOPDZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O8S/c1-12(25)13(22-15(26)10-21)11-33-14-9-18(29)23(20(14)31)8-4-2-3-5-19(30)32-24-16(27)6-7-17(24)28/h13-14H,2-11,21H2,1H3,(H,22,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate has a molecular weight of 484.53 g/mol, XLogP of -0.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 121459701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).