(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate

C35H35N5O16S — CID 57017486

IUPAC(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
SMILESCC(=O)C(SCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H35N5O16S/c1-20(41)30(57-16-15-36-34(45)54-18-23-5-11-26(12-6-23)39(49)50)29-28(21(2)56-35(46)55-19-24-7-13-27(14-8-24)40(51)52)31(42)37(29)32(43)33(44)53-17-22-3-9-25(10-4-22)38(47)48/h3-14,21,28-30,32,43H,15-19H2,1-2H3,(H,36,45)/t21-,28-,29-,30?,32?/m1/s1
InChIKeyDDSBLJTUKMAHBA-UFYHLAOZSA-N
MW813.75 g/mol
LogP3.96
Rot. Bonds19

About (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate

(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate (PubChem CID 57017486) has the molecular formula C35H35N5O16S and a molecular weight of 813.75 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
PubChem CID57017486
Molecular FormulaC35H35N5O16S
Molecular Weight813.75 g/mol
Exact Mass813.18
IUPAC Name(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
SMILESCC(=O)C(SCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H35N5O16S/c1-20(41)30(57-16-15-36-34(45)54-18-23-5-11-26(12-6-23)39(49)50)29-28(21(2)56-35(46)55-19-24-7-13-27(14-8-24)40(51)52)31(42)37(29)32(43)33(44)53-17-22-3-9-25(10-4-22)38(47)48/h3-14,21,28-30,32,43H,15-19H2,1-2H3,(H,36,45)/t21-,28-,29-,30?,32?/m1/s1
InChIKeyDDSBLJTUKMAHBA-UFYHLAOZSA-N
XLogP3.96
TPSA287.19 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.75
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57199795
(4-nitrophenyl)methyl 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302
(4-nitrophenyl)methyl 3-[[(2R,3S)-1-(3-methylbutan-2-yl)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl]methyl]but-3-enoate
CID 88725088
(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
CID 86753542
benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54471812
1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 88721958
(6S,7S)-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-3-propylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56617951
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate
CID 56978604

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate (CID 57017486) is (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate is CC(=O)C(SCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?
The InChIKey is DDSBLJTUKMAHBA-UFYHLAOZSA-N. The full InChI is InChI=1S/C35H35N5O16S/c1-20(41)30(57-16-15-36-34(45)54-18-23-5-11-26(12-6-23)39(49)50)29-28(21(2)56-35(46)55-19-24-7-13-27(14-8-24)40(51)52)31(42)37(29)32(43)33(44)53-17-22-3-9-25(10-4-22)38(47)48/h3-14,21,28-30,32,43H,15-19H2,1-2H3,(H,36,45)/t21-,28-,29-,30?,32?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate?
(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate has a molecular weight of 813.75 g/mol, XLogP of 3.96, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 57017486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).