(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate

C15H26N4O5S — CID 138456759

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate
SMILESCNC(CCSCC(=O)NCCN(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H26N4O5S/c1-16-11(15(23)24-19-13(21)4-5-14(19)22)6-9-25-10-12(20)17-7-8-18(2)3/h11,16H,4-10H2,1-3H3,(H,17,20)
InChIKeyPOPXPXLELWQAJS-UHFFFAOYSA-N
MW374.46 g/mol
LogP-1.02
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate (PubChem CID 138456759) has the molecular formula C15H26N4O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate
PubChem CID138456759
Molecular FormulaC15H26N4O5S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate
SMILESCNC(CCSCC(=O)NCCN(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H26N4O5S/c1-16-11(15(23)24-19-13(21)4-5-14(19)22)6-9-25-10-12(20)17-7-8-18(2)3/h11,16H,4-10H2,1-3H3,(H,17,20)
InChIKeyPOPXPXLELWQAJS-UHFFFAOYSA-N
XLogP-1.02
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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) 2-(methylamino)-5-oxo-5-(propylamino)pentanoate
CID 58840414
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate
CID 20641312
(2,5-dioxopyrrolidin-1-yl) 2-[2-(dimethylamino)ethylsulfanyl]acetate
CID 11379944
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate
CID 167260961
(2,5-dioxopyrrolidin-1-yl) (2R)-3-[[(2R)-3-(2,5-dioxopyrrolidin-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 99647968
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
CID 139424652
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
CID 160722960
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
N-[2-(dimethylamino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;hydrochloride
CID 21327798

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate (CID 138456759) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate is CNC(CCSCC(=O)NCCN(C)C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate?
The InChIKey is POPXPXLELWQAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O5S/c1-16-11(15(23)24-19-13(21)4-5-14(19)22)6-9-25-10-12(20)17-7-8-18(2)3/h11,16H,4-10H2,1-3H3,(H,17,20).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate has a molecular weight of 374.46 g/mol, XLogP of -1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate is sourced from PubChem (CID 138456759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).