2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid

C23H27N3O8S — CID 167094539

IUPAC2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid
SMILESO=C(CCCc1cnc2cc(CCCC(=O)ON3C(=O)CCC3=O)ccc2c1)NCCS(=O)(=O)O
InChIInChI=1S/C23H27N3O8S/c27-20(24-11-12-35(31,32)33)5-1-4-17-13-18-8-7-16(14-19(18)25-15-17)3-2-6-23(30)34-26-21(28)9-10-22(26)29/h7-8,13-15H,1-6,9-12H2,(H,24,27)(H,31,32,33)
InChIKeyQXXFZZIOTXPSLL-UHFFFAOYSA-N
MW505.55 g/mol
LogP1.49
Rot. Bonds12

About 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid

2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid (PubChem CID 167094539) has the molecular formula C23H27N3O8S and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid
PubChem CID167094539
Molecular FormulaC23H27N3O8S
Molecular Weight505.55 g/mol
Exact Mass505.15
IUPAC Name2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid
SMILESO=C(CCCc1cnc2cc(CCCC(=O)ON3C(=O)CCC3=O)ccc2c1)NCCS(=O)(=O)O
InChIInChI=1S/C23H27N3O8S/c27-20(24-11-12-35(31,32)33)5-1-4-17-13-18-8-7-16(14-19(18)25-15-17)3-2-6-23(30)34-26-21(28)9-10-22(26)29/h7-8,13-15H,1-6,9-12H2,(H,24,27)(H,31,32,33)
InChIKeyQXXFZZIOTXPSLL-UHFFFAOYSA-N
XLogP1.49
TPSA160.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate
CID 167094529
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
(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
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135
(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
CID 167094690
6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)
CID 158855976
(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate
CID 134455267
(2,5-dioxopyrrolidin-1-yl) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392
(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
tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid
CID 87617734
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoate
CID 87561673
2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 146394023

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid?
The IUPAC name of 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid (CID 167094539) is 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid is O=C(CCCc1cnc2cc(CCCC(=O)ON3C(=O)CCC3=O)ccc2c1)NCCS(=O)(=O)O.
What is the InChIKey of 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid?
The InChIKey is QXXFZZIOTXPSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8S/c27-20(24-11-12-35(31,32)33)5-1-4-17-13-18-8-7-16(14-19(18)25-15-17)3-2-6-23(30)34-26-21(28)9-10-22(26)29/h7-8,13-15H,1-6,9-12H2,(H,24,27)(H,31,32,33).
What are the key properties of 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid?
2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid has a molecular weight of 505.55 g/mol, XLogP of 1.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid is sourced from PubChem (CID 167094539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).