[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate

C29H29N3O9S — CID 21171356

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCc4ccc(S(N)(=O)=O)cc4)C3=O)cc2)cc1OC
InChIInChI=1S/C29H29N3O9S/c1-39-25-12-7-20(15-26(25)40-2)24(33)17-41-29(36)19-5-8-21(9-6-19)32-27(34)16-23(28(32)35)31-14-13-18-3-10-22(11-4-18)42(30,37)38/h3-12,15,23,31H,13-14,16-17H2,1-2H3,(H2,30,37,38)
InChIKeyYJUVWQYRNCDTGH-UHFFFAOYSA-N
MW595.63 g/mol
LogP1.86
Rot. Bonds12

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate (PubChem CID 21171356) has the molecular formula C29H29N3O9S and a molecular weight of 595.63 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
PubChem CID21171356
Molecular FormulaC29H29N3O9S
Molecular Weight595.63 g/mol
Exact Mass595.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCc4ccc(S(N)(=O)=O)cc4)C3=O)cc2)cc1OC
InChIInChI=1S/C29H29N3O9S/c1-39-25-12-7-20(15-26(25)40-2)24(33)17-41-29(36)19-5-8-21(9-6-19)32-27(34)16-23(28(32)35)31-14-13-18-3-10-22(11-4-18)42(30,37)38/h3-12,15,23,31H,13-14,16-17H2,1-2H3,(H2,30,37,38)
InChIKeyYJUVWQYRNCDTGH-UHFFFAOYSA-N
XLogP1.86
TPSA171.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22782771
4-[2-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 7318799
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099454
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167497
4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 2869088
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2877150
4-[2-[[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 1420538
4-[2-[[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 1090820

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate (CID 21171356) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCc4ccc(S(N)(=O)=O)cc4)C3=O)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is YJUVWQYRNCDTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O9S/c1-39-25-12-7-20(15-26(25)40-2)24(33)17-41-29(36)19-5-8-21(9-6-19)32-27(34)16-23(28(32)35)31-14-13-18-3-10-22(11-4-18)42(30,37)38/h3-12,15,23,31H,13-14,16-17H2,1-2H3,(H2,30,37,38).
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 595.63 g/mol, XLogP of 1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).