(4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

C33H53N4O10PSSi — CID 88721384

IUPAC(4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
SMILESCCOP(OCC)(OCC)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1CC(=O)SC(C)C1=NCCN1
InChIInChI=1S/C33H53N4O10PSSi/c1-11-44-48(45-12-2,46-13-3)31(32(40)43-21-24-14-16-25(17-15-24)37(41)42)36-26(20-27(38)49-23(5)29-34-18-19-35-29)28(30(36)39)22(4)47-50(9,10)33(6,7)8/h14-17,22-23,26,28H,11-13,18-21H2,1-10H3,(H,34,35)
InChIKeyYQYMMZXAVSNMPV-UHFFFAOYSA-N
MW756.93 g/mol
LogP5.92
Rot. Bonds18

About (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (PubChem CID 88721384) has the molecular formula C33H53N4O10PSSi and a molecular weight of 756.93 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
PubChem CID88721384
Molecular FormulaC33H53N4O10PSSi
Molecular Weight756.93 g/mol
Exact Mass756.30
IUPAC Name(4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
SMILESCCOP(OCC)(OCC)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1CC(=O)SC(C)C1=NCCN1
InChIInChI=1S/C33H53N4O10PSSi/c1-11-44-48(45-12-2,46-13-3)31(32(40)43-21-24-14-16-25(17-15-24)37(41)42)36-26(20-27(38)49-23(5)29-34-18-19-35-29)28(30(36)39)22(4)47-50(9,10)33(6,7)8/h14-17,22-23,26,28H,11-13,18-21H2,1-10H3,(H,34,35)
InChIKeyYQYMMZXAVSNMPV-UHFFFAOYSA-N
XLogP5.92
TPSA168.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (CID 88721384) is (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate is CCOP(OCC)(OCC)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1CC(=O)SC(C)C1=NCCN1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?
The InChIKey is YQYMMZXAVSNMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N4O10PSSi/c1-11-44-48(45-12-2,46-13-3)31(32(40)43-21-24-14-16-25(17-15-24)37(41)42)36-26(20-27(38)49-23(5)29-34-18-19-35-29)28(30(36)39)22(4)47-50(9,10)33(6,7)8/h14-17,22-23,26,28H,11-13,18-21H2,1-10H3,(H,34,35).
What are the key properties of (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?
(4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate has a molecular weight of 756.93 g/mol, XLogP of 5.92, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88721384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).