(4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C44H55N6O11S2+ — CID 58373818

About (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58373818) has the molecular formula C44H55N6O11S2+ and a molecular weight of 908.09 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58373818
• Molecular Formula: C44H55N6O11S2+
• Molecular Weight: 908.09 g/mol
• Exact Mass: 907.34
• IUPAC Name: (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C[N+]3(CCNC(=O)Nc4ccc(O)c(O)c4)CCCC3)CSC3C(CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C44H54N6O11S2/c1-26-46-32(25-62-26)36(48-61-44(5,6)41(56)60-43(2,3)4)35(53)21-31-38(54)49-37(40(55)59-23-27-10-13-30(58-7)14-11-27)28(24-63-39(31)49)22-50(17-8-9-18-50)19-16-45-42(57)47-29-12-15-33(51)34(52)20-29/h10-15,20,25,31,39H,8-9,16-19,21-24H2,1-7H3,(H3-,45,47,48,51,52,53,57)/p+1
• InChIKey: CGWKZSBBVOZUGG-UHFFFAOYSA-O
• XLogP: 5.63
• TPSA: 215.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.09
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58373818) is (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C[N+]3(CCNC(=O)Nc4ccc(O)c(O)c4)CCCC3)CSC3C(CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CGWKZSBBVOZUGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H54N6O11S2/c1-26-46-32(25-62-26)36(48-61-44(5,6)41(56)60-43(2,3)4)35(53)21-31-38(54)49-37(40(55)59-23-27-10-13-30(58-7)14-11-27)28(24-63-39(31)49)22-50(17-8-9-18-50)19-16-45-42(57)47-29-12-15-33(51)34(52)20-29/h10-15,20,25,31,39H,8-9,16-19,21-24H2,1-7H3,(H3-,45,47,48,51,52,53,57)/p+1.

What are the key properties of (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 908.09 g/mol, XLogP of 5.63, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58373818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).