(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate

C36H32N3O8PS — CID 54335803

IUPAC(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
SMILESCC(OP(=O)(c1ccc(C)cc1)c1ccc(C)cc1)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C36H32N3O8PS/c1-23-9-17-29(18-10-23)48(44,30-19-11-24(2)12-20-30)47-25(3)33(36(41)46-21-26-13-15-27(16-14-26)39(42)43)38-34(40)32-35(38)49-31(37-32)22-45-28-7-5-4-6-8-28/h4-20,32,35H,21-22H2,1-3H3
InChIKeyTVJMZGGHCYNSLF-UHFFFAOYSA-N
MW697.71 g/mol
LogP6.19
Rot. Bonds12

About (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate

(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate (PubChem CID 54335803) has the molecular formula C36H32N3O8PS and a molecular weight of 697.71 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
PubChem CID54335803
Molecular FormulaC36H32N3O8PS
Molecular Weight697.71 g/mol
Exact Mass697.16
IUPAC Name(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
SMILESCC(OP(=O)(c1ccc(C)cc1)c1ccc(C)cc1)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C36H32N3O8PS/c1-23-9-17-29(18-10-23)48(44,30-19-11-24(2)12-20-30)47-25(3)33(36(41)46-21-26-13-15-27(16-14-26)39(42)43)38-34(40)32-35(38)49-31(37-32)22-45-28-7-5-4-6-8-28/h4-20,32,35H,21-22H2,1-3H3
InChIKeyTVJMZGGHCYNSLF-UHFFFAOYSA-N
XLogP6.19
TPSA137.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 54360021
(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate
CID 70510948
(Z)-3-bromo-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
CID 88769316
(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-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 54717799
(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88643873
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-nitrophenyl)methyl 2-[3-(1-acetyloxyethyl)-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88695989
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 11018195
benzyl 3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54185115
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate (CID 54335803) is (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate is CC(OP(=O)(c1ccc(C)cc1)c1ccc(C)cc1)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C2N=C(COc3ccccc3)SC21.
What is the InChIKey of (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
The InChIKey is TVJMZGGHCYNSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N3O8PS/c1-23-9-17-29(18-10-23)48(44,30-19-11-24(2)12-20-30)47-25(3)33(36(41)46-21-26-13-15-27(16-14-26)39(42)43)38-34(40)32-35(38)49-31(37-32)22-45-28-7-5-4-6-8-28/h4-20,32,35H,21-22H2,1-3H3.
What are the key properties of (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate?
(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate has a molecular weight of 697.71 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate is sourced from PubChem (CID 54335803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).