ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate

C28H29Cl2N3O8S — CID 70623071

IUPACethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate
SMILESCCOC(=O)CCSC=C(C)C1C(NC(=O)Cc2cc(Cl)ccc2Cl)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29Cl2N3O8S/c1-3-40-24(35)10-11-42-16-17(2)27-26(31-23(34)13-19-12-20(29)6-9-22(19)30)28(37)32(27)14-25(36)41-15-18-4-7-21(8-5-18)33(38)39/h4-9,12,16,26-27H,3,10-11,13-15H2,1-2H3,(H,31,34)
InChIKeyABYJMFNZENOFAG-UHFFFAOYSA-N
MW638.53 g/mol
LogP4.47
Rot. Bonds14

About ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate

ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate (PubChem CID 70623071) has the molecular formula C28H29Cl2N3O8S and a molecular weight of 638.53 g/mol. Its IUPAC name is ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate
PubChem CID70623071
Molecular FormulaC28H29Cl2N3O8S
Molecular Weight638.53 g/mol
Exact Mass637.11
IUPAC Nameethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate
SMILESCCOC(=O)CCSC=C(C)C1C(NC(=O)Cc2cc(Cl)ccc2Cl)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29Cl2N3O8S/c1-3-40-24(35)10-11-42-16-17(2)27-26(31-23(34)13-19-12-20(29)6-9-22(19)30)28(37)32(27)14-25(36)41-15-18-4-7-21(8-5-18)33(38)39/h4-9,12,16,26-27H,3,10-11,13-15H2,1-2H3,(H,31,34)
InChIKeyABYJMFNZENOFAG-UHFFFAOYSA-N
XLogP4.47
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798026
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(4-nitrophenyl)methyl (6S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-(propanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798034
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70634807
1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid
CID 173427537
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
CID 2948872
(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 149253390
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(4-nitrophenyl)methyl (6R)-7-(butanoylamino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414291
3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid
CID 88697165
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate?
The IUPAC name of ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate (CID 70623071) is ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate?
The canonical SMILES for ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate is CCOC(=O)CCSC=C(C)C1C(NC(=O)Cc2cc(Cl)ccc2Cl)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate?
The InChIKey is ABYJMFNZENOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O8S/c1-3-40-24(35)10-11-42-16-17(2)27-26(31-23(34)13-19-12-20(29)6-9-22(19)30)28(37)32(27)14-25(36)41-15-18-4-7-21(8-5-18)33(38)39/h4-9,12,16,26-27H,3,10-11,13-15H2,1-2H3,(H,31,34).
What are the key properties of ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate?
ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate has a molecular weight of 638.53 g/mol, XLogP of 4.47, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-[[2-(2,5-dichlorophenyl)acetyl]amino]-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-2-yl]prop-1-enylsulfanyl]propanoate is sourced from PubChem (CID 70623071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).