(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate

C26H41N3O5S2 — CID 3083282

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate
SMILESCC(C)(S)CNCC(CCCCOc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)CNCC(C)(C)S
InChIInChI=1S/C26H41N3O5S2/c1-25(2,35)17-27-15-19(16-28-18-26(3,4)36)7-5-6-14-33-21-10-8-20(9-11-21)24(32)34-29-22(30)12-13-23(29)31/h8-11,19,27-28,35-36H,5-7,12-18H2,1-4H3
InChIKeyJSPRJZXNZNNJBV-UHFFFAOYSA-N
MW539.76 g/mol
LogP3.67
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate (PubChem CID 3083282) has the molecular formula C26H41N3O5S2 and a molecular weight of 539.76 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate
PubChem CID3083282
Molecular FormulaC26H41N3O5S2
Molecular Weight539.76 g/mol
Exact Mass539.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate
SMILESCC(C)(S)CNCC(CCCCOc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)CNCC(C)(C)S
InChIInChI=1S/C26H41N3O5S2/c1-25(2,35)17-27-15-19(16-28-18-26(3,4)36)7-5-6-14-33-21-10-8-20(9-11-21)24(32)34-29-22(30)12-13-23(29)31/h8-11,19,27-28,35-36H,5-7,12-18H2,1-4H3
InChIKeyJSPRJZXNZNNJBV-UHFFFAOYSA-N
XLogP3.67
TPSA96.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.76
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
CID 19969049
tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
CID 87125734
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
CID 102039572
(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
CID 122507040
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 130350593
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate (CID 3083282) is (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate is CC(C)(S)CNCC(CCCCOc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)CNCC(C)(C)S.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate?
The InChIKey is JSPRJZXNZNNJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5S2/c1-25(2,35)17-27-15-19(16-28-18-26(3,4)36)7-5-6-14-33-21-10-8-20(9-11-21)24(32)34-29-22(30)12-13-23(29)31/h8-11,19,27-28,35-36H,5-7,12-18H2,1-4H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate has a molecular weight of 539.76 g/mol, XLogP of 3.67, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate is sourced from PubChem (CID 3083282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).