(4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate

C35H36N2O8S2 — CID 54318038

IUPAC(4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1ccc(C(=S)c2ccccc2)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C35H36N2O8S2/c1-6-47-33-27(21(2)38)32(40)36(33)28(34(41)44-20-22-12-16-25(17-13-22)37(42)43)29(31(39)35(3,4)5)45-26-18-14-24(15-19-26)30(46)23-10-8-7-9-11-23/h7-19,21,27,33,38H,6,20H2,1-5H3/t21-,27+,33-/m1/s1
InChIKeySPQGPJOOHKTPON-LQBHKMHESA-N
MW676.81 g/mol
LogP6.23
Rot. Bonds13

About (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate

(4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 54318038) has the molecular formula C35H36N2O8S2 and a molecular weight of 676.81 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID54318038
Molecular FormulaC35H36N2O8S2
Molecular Weight676.81 g/mol
Exact Mass676.19
IUPAC Name(4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1ccc(C(=S)c2ccccc2)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C35H36N2O8S2/c1-6-47-33-27(21(2)38)32(40)36(33)28(34(41)44-20-22-12-16-25(17-13-22)37(42)43)29(31(39)35(3,4)5)45-26-18-14-24(15-19-26)30(46)23-10-8-7-9-11-23/h7-19,21,27,33,38H,6,20H2,1-5H3/t21-,27+,33-/m1/s1
InChIKeySPQGPJOOHKTPON-LQBHKMHESA-N
XLogP6.23
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate
CID 88641826
(4-nitrophenyl)methyl 2-[(2S,3S)-2-chloro-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-[4-(cyanomethyl)phenoxy]-3-(2,2-dimethylpropanoylsulfanyl)prop-2-enoate
CID 54454737
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
CID 13476338
3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid
CID 56608686
(2,3,4,5,6-pentafluorophenyl) 4-[3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxoazetidin-2-yl]sulfanylcarbonylsulfanyloxybenzoate
CID 88652700
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl 3-methyl-2-[(3S,4R)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]but-2-enoate
CID 86753536
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(4-nitrophenyl)methyl 3-(2-ethoxyethylsulfanyl)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-4-oxopent-2-enoate
CID 70417023
(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate (CID 54318038) is (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate is CCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1ccc(C(=S)c2ccccc2)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is SPQGPJOOHKTPON-LQBHKMHESA-N. The full InChI is InChI=1S/C35H36N2O8S2/c1-6-47-33-27(21(2)38)32(40)36(33)28(34(41)44-20-22-12-16-25(17-13-22)37(42)43)29(31(39)35(3,4)5)45-26-18-14-24(15-19-26)30(46)23-10-8-7-9-11-23/h7-19,21,27,33,38H,6,20H2,1-5H3/t21-,27+,33-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate?
(4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 676.81 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 54318038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).