(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride

C95H113Cl3IN13O25S6 — CID 172974387

IUPAC(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride
SMILESCOc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3[C@H](N)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C/CI)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C\CCl)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1.Cl
InChIInChI=1S/C32H37ClN4O8S2.C32H37IN4O8S2.C18H19ClN2O4S.C13H19N3O5S.ClH/c2*1-18-34-26(36-47-18)24(35-45-32(5,6)30(41)44-31(2,3)4)23(38)15-22-27(39)37-25(20(9-8-14-33)17-46-28(22)37)29(40)43-16-19-10-12-21(42-7)13-11-19;1-24-13-6-4-11(5-7-13)9-25-18(23)15-12(3-2-8-19)10-26-17-14(20)16(22)21(15)17;1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4;/h2*8-13,22,28H,14-17H2,1-7H3;2-7,14,17H,8-10,20H2,1H3;1-6H3,(H,17,18);1H/b9-8-,35-24+;9-8+,35-24+;3-2+;15-8-;/t2*22-,28?;14-,17?;;/m111../s1
InChIKeyZQWKLHLWZNLAKR-LQEDQLOESA-N
MW2262.68 g/mol
LogP14.38
Rot. Bonds37

About (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride

(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride (PubChem CID 172974387) has the molecular formula C95H113Cl3IN13O25S6 and a molecular weight of 2262.68 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride
PubChem CID172974387
Molecular FormulaC95H113Cl3IN13O25S6
Molecular Weight2262.68 g/mol
Exact Mass2259.44
IUPAC Name(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride
SMILESCOc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3[C@H](N)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C/CI)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C\CCl)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1.Cl
InChIInChI=1S/C32H37ClN4O8S2.C32H37IN4O8S2.C18H19ClN2O4S.C13H19N3O5S.ClH/c2*1-18-34-26(36-47-18)24(35-45-32(5,6)30(41)44-31(2,3)4)23(38)15-22-27(39)37-25(20(9-8-14-33)17-46-28(22)37)29(40)43-16-19-10-12-21(42-7)13-11-19;1-24-13-6-4-11(5-7-13)9-25-18(23)15-12(3-2-8-19)10-26-17-14(20)16(22)21(15)17;1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4;/h2*8-13,22,28H,14-17H2,1-7H3;2-7,14,17H,8-10,20H2,1H3;1-6H3,(H,17,18);1H/b9-8-,35-24+;9-8+,35-24+;3-2+;15-8-;/t2*22-,28?;14-,17?;;/m111../s1
InChIKeyZQWKLHLWZNLAKR-LQEDQLOESA-N
XLogP14.38
TPSA485.99 Ų
H-Bond Donors2
H-Bond Acceptors40
Rotatable Bonds37
Heavy Atoms143
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002262.68
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride?
The IUPAC name of (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride (CID 172974387) is (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride.
What is the SMILES notation for (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride?
The canonical SMILES for (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride is COc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3[C@H](N)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C/CI)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C\CCl)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1.Cl.
What is the InChIKey of (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride?
The InChIKey is ZQWKLHLWZNLAKR-LQEDQLOESA-N. The full InChI is InChI=1S/C32H37ClN4O8S2.C32H37IN4O8S2.C18H19ClN2O4S.C13H19N3O5S.ClH/c2*1-18-34-26(36-47-18)24(35-45-32(5,6)30(41)44-31(2,3)4)23(38)15-22-27(39)37-25(20(9-8-14-33)17-46-28(22)37)29(40)43-16-19-10-12-21(42-7)13-11-19;1-24-13-6-4-11(5-7-13)9-25-18(23)15-12(3-2-8-19)10-26-17-14(20)16(22)21(15)17;1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4;/h2*8-13,22,28H,14-17H2,1-7H3;2-7,14,17H,8-10,20H2,1H3;1-6H3,(H,17,18);1H/b9-8-,35-24+;9-8+,35-24+;3-2+;15-8-;/t2*22-,28?;14-,17?;;/m111../s1.
What are the key properties of (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride?
(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride has a molecular weight of 2262.68 g/mol, XLogP of 14.38, 37 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(Z)-3-chloroprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-3-[(E)-3-iodoprop-1-enyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(5-methyl-1,2,4-thiadiazol-3-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid;hydrochloride is sourced from PubChem (CID 172974387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).