ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate

C25H31N3O5S — CID 70002485

IUPACethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNCC(=O)C2CC(SCc3ccc(OC)cc3)CN2)cc1
InChIInChI=1S/C25H31N3O5S/c1-3-33-25(31)18-6-8-19(9-7-18)28-24(30)15-26-14-23(29)22-12-21(13-27-22)34-16-17-4-10-20(32-2)11-5-17/h4-11,21-22,26-27H,3,12-16H2,1-2H3,(H,28,30)
InChIKeyWARQIMYAVIKPDK-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.63
Rot. Bonds12

About ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate

ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate (PubChem CID 70002485) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate
PubChem CID70002485
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Nameethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNCC(=O)C2CC(SCc3ccc(OC)cc3)CN2)cc1
InChIInChI=1S/C25H31N3O5S/c1-3-33-25(31)18-6-8-19(9-7-18)28-24(30)15-26-14-23(29)22-12-21(13-27-22)34-16-17-4-10-20(32-2)11-5-17/h4-11,21-22,26-27H,3,12-16H2,1-2H3,(H,28,30)
InChIKeyWARQIMYAVIKPDK-UHFFFAOYSA-N
XLogP2.63
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67585336
ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948861
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222883
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 7729626
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate
CID 84754988
2-(ethylamino)-N-(4-methoxyphenyl)acetamide
CID 2113294
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
CID 46319710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate (CID 70002485) is ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CNCC(=O)C2CC(SCc3ccc(OC)cc3)CN2)cc1.
What is the InChIKey of ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate?
The InChIKey is WARQIMYAVIKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-33-25(31)18-6-8-19(9-7-18)28-24(30)15-26-14-23(29)22-12-21(13-27-22)34-16-17-4-10-20(32-2)11-5-17/h4-11,21-22,26-27H,3,12-16H2,1-2H3,(H,28,30).
What are the key properties of ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate?
ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate has a molecular weight of 485.61 g/mol, XLogP of 2.63, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[2-[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-2-oxoethyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 70002485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).