(4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C38H45N3O7SSi — CID 11991783

IUPAC(4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2C(CN(O[Si](C)(C)C(C)(C)C)C(=O)c3ccc(C)cc3)=CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C38H45N3O7SSi/c1-25-13-17-28(18-14-25)34(43)40(48-50(6,7)38(2,3)4)22-29-24-49-36-32(39-31(42)21-26-11-9-8-10-12-26)35(44)41(36)33(29)37(45)47-23-27-15-19-30(46-5)20-16-27/h8-20,24,32-33,36H,21-23H2,1-7H3,(H,39,42)/t32-,33?,36-/m1/s1
InChIKeyCTBWMHQSIAFCSJ-RETRBQLESA-N
MW715.95 g/mol
LogP6.02
Rot. Bonds12

About (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 11991783) has the molecular formula C38H45N3O7SSi and a molecular weight of 715.95 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID11991783
Molecular FormulaC38H45N3O7SSi
Molecular Weight715.95 g/mol
Exact Mass715.27
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2C(CN(O[Si](C)(C)C(C)(C)C)C(=O)c3ccc(C)cc3)=CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C38H45N3O7SSi/c1-25-13-17-28(18-14-25)34(43)40(48-50(6,7)38(2,3)4)22-29-24-49-36-32(39-31(42)21-26-11-9-8-10-12-26)35(44)41(36)33(29)37(45)47-23-27-15-19-30(46-5)20-16-27/h8-20,24,32-33,36H,21-23H2,1-7H3,(H,39,42)/t32-,33?,36-/m1/s1
InChIKeyCTBWMHQSIAFCSJ-RETRBQLESA-N
XLogP6.02
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.95
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-3-[[benzoyl-[tert-butyl(dimethyl)silyl]oxyamino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 11991580
(4-methoxyphenyl)methyl (6R,7R)-3-[[benzoyl-[tert-butyl(dimethyl)silyl]oxyamino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11991524
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22796440
tert-butyl (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10895579
benzyl (6S)-7-[[2-(3-ethoxyphenyl)acetyl]amino]-3-(2-methylpropanoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798001
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(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
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
(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-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 11991783) is (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is COc1ccc(COC(=O)C2C(CN(O[Si](C)(C)C(C)(C)C)C(=O)c3ccc(C)cc3)=CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is CTBWMHQSIAFCSJ-RETRBQLESA-N. The full InChI is InChI=1S/C38H45N3O7SSi/c1-25-13-17-28(18-14-25)34(43)40(48-50(6,7)38(2,3)4)22-29-24-49-36-32(39-31(42)21-26-11-9-8-10-12-26)35(44)41(36)33(29)37(45)47-23-27-15-19-30(46-5)20-16-27/h8-20,24,32-33,36H,21-23H2,1-7H3,(H,39,42)/t32-,33?,36-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 715.95 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-3-[[[tert-butyl(dimethyl)silyl]oxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 11991783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).