ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H28N6O5S2 — CID 46306548

IUPACethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H28N6O5S2/c1-3-16(26-19(21)23-24-20(26)32-13-17(27)31-4-2)18(28)22-14-7-9-15(10-8-14)33(29,30)25-11-5-6-12-25/h7-10,16H,3-6,11-13H2,1-2H3,(H2,21,23)(H,22,28)
InChIKeyJRWFVTHKVNYVSF-UHFFFAOYSA-N
MW496.62 g/mol
LogP1.89
Rot. Bonds10

About ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306548) has the molecular formula C20H28N6O5S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306548
Molecular FormulaC20H28N6O5S2
Molecular Weight496.62 g/mol
Exact Mass496.16
IUPAC Nameethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H28N6O5S2/c1-3-16(26-19(21)23-24-20(26)32-13-17(27)31-4-2)18(28)22-14-7-9-15(10-8-14)33(29,30)25-11-5-6-12-25/h7-10,16H,3-6,11-13H2,1-2H3,(H2,21,23)(H,22,28)
InChIKeyJRWFVTHKVNYVSF-UHFFFAOYSA-N
XLogP1.89
TPSA149.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306384
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
ethyl 2-[[5-amino-4-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306512
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
CID 8604596
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 46305843
ethyl 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3737010
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46305565
ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306515
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306548) is ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JRWFVTHKVNYVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5S2/c1-3-16(26-19(21)23-24-20(26)32-13-17(27)31-4-2)18(28)22-14-7-9-15(10-8-14)33(29,30)25-11-5-6-12-25/h7-10,16H,3-6,11-13H2,1-2H3,(H2,21,23)(H,22,28).
What are the key properties of ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 496.62 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).