(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

C37H43N3O7SSi — CID 11991524

IUPAC(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
SMILESCOc1ccc(COC(=O)C2=C(CN(O[Si](C)(C)C(C)(C)C)C(=O)c3ccccc3)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C37H43N3O7SSi/c1-37(2,3)49(5,6)47-39(33(42)27-15-11-8-12-16-27)22-28-24-48-35-31(38-30(41)21-25-13-9-7-10-14-25)34(43)40(35)32(28)36(44)46-23-26-17-19-29(45-4)20-18-26/h7-20,31,35H,21-24H2,1-6H3,(H,38,41)/t31-,35-/m1/s1
InChIKeyMQIAWVUOEOSYTJ-CYEXUTLASA-N
MW701.92 g/mol
LogP5.71
Rot. Bonds12

About (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

(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 (PubChem CID 11991524) has the molecular formula C37H43N3O7SSi and a molecular weight of 701.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11991524
Molecular FormulaC37H43N3O7SSi
Molecular Weight701.92 g/mol
Exact Mass701.26
IUPAC Name(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
SMILESCOc1ccc(COC(=O)C2=C(CN(O[Si](C)(C)C(C)(C)C)C(=O)c3ccccc3)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C37H43N3O7SSi/c1-37(2,3)49(5,6)47-39(33(42)27-15-11-8-12-16-27)22-28-24-48-35-31(38-30(41)21-25-13-9-7-10-14-25)34(43)40(35)32(28)36(44)46-23-26-17-19-29(45-4)20-18-26/h7-20,31,35H,21-24H2,1-6H3,(H,38,41)/t31-,35-/m1/s1
InChIKeyMQIAWVUOEOSYTJ-CYEXUTLASA-N
XLogP5.71
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.92
LogP ≤ 55.71
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-[[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 with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(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
(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-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603
(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
(4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 102522897
(3,5-dimethoxyphenyl)methyl (6S)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54463447
(4-methoxyphenyl)methyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14660103
(4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10919521
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100982921
(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67583102
(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70103579

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(COC(=O)C2=C(CN(O[Si](C)(C)C(C)(C)C)C(=O)c3ccccc3)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1.
What is the InChIKey of (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?
The InChIKey is MQIAWVUOEOSYTJ-CYEXUTLASA-N. The full InChI is InChI=1S/C37H43N3O7SSi/c1-37(2,3)49(5,6)47-39(33(42)27-15-11-8-12-16-27)22-28-24-48-35-31(38-30(41)21-25-13-9-7-10-14-25)34(43)40(35)32(28)36(44)46-23-26-17-19-29(45-4)20-18-26/h7-20,31,35H,21-24H2,1-6H3,(H,38,41)/t31-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 701.92 g/mol, XLogP of 5.71, 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-[[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 is sourced from PubChem (CID 11991524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).