(2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate

C24H40N2O5S2 — CID 169187635

IUPAC(2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate
SMILESO=C(CCCCCCCCCCCCCCCNC(=O)C1CSSC1)ON1C(=O)CCC1=O
InChIInChI=1S/C24H40N2O5S2/c27-21-15-16-22(28)26(21)31-23(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-25-24(30)20-18-32-33-19-20/h20H,1-19H2,(H,25,30)
InChIKeyTWOBGZLWWBNVIE-UHFFFAOYSA-N
MW500.73 g/mol
LogP5.18
Rot. Bonds18

About (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate

(2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate (PubChem CID 169187635) has the molecular formula C24H40N2O5S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate
PubChem CID169187635
Molecular FormulaC24H40N2O5S2
Molecular Weight500.73 g/mol
Exact Mass500.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate
SMILESO=C(CCCCCCCCCCCCCCCNC(=O)C1CSSC1)ON1C(=O)CCC1=O
InChIInChI=1S/C24H40N2O5S2/c27-21-15-16-22(28)26(21)31-23(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-25-24(30)20-18-32-33-19-20/h20H,1-19H2,(H,25,30)
InChIKeyTWOBGZLWWBNVIE-UHFFFAOYSA-N
XLogP5.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 6-[(2,6-dichlorobenzoyl)amino]hexanoate
CID 18006764
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 5-(2-methoxyethoxycarbonylamino)pentanoate
CID 59112809
(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) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2-hydroxy-5-oxopyrrolidin-1-yl) 8-[[2-[2-[2-[2-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]octanoate
CID 129183103
(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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate (CID 169187635) is (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate is O=C(CCCCCCCCCCCCCCCNC(=O)C1CSSC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate?
The InChIKey is TWOBGZLWWBNVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O5S2/c27-21-15-16-22(28)26(21)31-23(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-25-24(30)20-18-32-33-19-20/h20H,1-19H2,(H,25,30).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate?
(2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate has a molecular weight of 500.73 g/mol, XLogP of 5.18, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 16-(dithiolane-4-carbonylamino)hexadecanoate is sourced from PubChem (CID 169187635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).