[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C26H30N2O6S — CID 41030457

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C26H30N2O6S/c1-2-3-16-33-25(31)19-10-12-20(13-11-19)27-23(29)17-34-26(32)21-8-4-5-9-22(21)35-18-24(30)28-14-6-7-15-28/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,27,29)
InChIKeyCUFQOCHGWKXBKP-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.15
Rot. Bonds11

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 41030457) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID41030457
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C26H30N2O6S/c1-2-3-16-33-25(31)19-10-12-20(13-11-19)27-23(29)17-34-26(32)21-8-4-5-9-22(21)35-18-24(30)28-14-6-7-15-28/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,27,29)
InChIKeyCUFQOCHGWKXBKP-UHFFFAOYSA-N
XLogP4.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502290
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502259
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 166179277
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 41030457) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is CUFQOCHGWKXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-2-3-16-33-25(31)19-10-12-20(13-11-19)27-23(29)17-34-26(32)21-8-4-5-9-22(21)35-18-24(30)28-14-6-7-15-28/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,27,29).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 498.60 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 41030457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).