N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid

C37H51BN11O10S2+ — CID 172918176

About N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid

N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid (PubChem CID 172918176) has the molecular formula C37H51BN11O10S2+ and a molecular weight of 884.83 g/mol. Its IUPAC name is N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid
• PubChem CID: 172918176
• Molecular Formula: C37H51BN11O10S2+
• Molecular Weight: 884.83 g/mol
• Exact Mass: 884.33
• IUPAC Name: N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid
• SMILES: COc1ccc(COC(=O)C2=C(C[n+]3cc(NC(=O)NCCNB(C)O)c(N)n3C)CS[C@@H]3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(N)n4)C(=O)N23)cc1
• InChI: InChI=1S/C37H50BN11O10S2/c1-36(2,3)58-33(53)37(4,5)59-45-26(29-44-34(40)61-46-29)25(50)15-23-30(51)49-27(32(52)57-18-20-9-11-22(56-8)12-10-20)21(19-60-31(23)49)16-48-17-24(28(39)47(48)7)43-35(54)41-13-14-42-38(6)55/h9-12,17,23,31,39,42,55H,13-16,18-19H2,1-8H3,(H4,40,41,43,44,46,54)/p+1/b45-26+/t23-,31-/m1/s1
• InChIKey: WXHRIIVMMIIWHB-IPNJLLERSA-O
• XLogP: 1.19
• TPSA: 280.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.83
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid?

The IUPAC name of N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid (CID 172918176) is N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid.

What is the SMILES notation for N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid?

The canonical SMILES for N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid is COc1ccc(COC(=O)C2=C(C[n+]3cc(NC(=O)NCCNB(C)O)c(N)n3C)CS[C@@H]3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(N)n4)C(=O)N23)cc1.

What is the InChIKey of N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid?

The InChIKey is WXHRIIVMMIIWHB-IPNJLLERSA-O. The full InChI is InChI=1S/C37H50BN11O10S2/c1-36(2,3)58-33(53)37(4,5)59-45-26(29-44-34(40)61-46-29)25(50)15-23-30(51)49-27(32(52)57-18-20-9-11-22(56-8)12-10-20)21(19-60-31(23)49)16-48-17-24(28(39)47(48)7)43-35(54)41-13-14-42-38(6)55/h9-12,17,23,31,39,42,55H,13-16,18-19H2,1-8H3,(H4,40,41,43,44,46,54)/p+1/b45-26+/t23-,31-/m1/s1.

What are the key properties of N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid?

N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid has a molecular weight of 884.83 g/mol, XLogP of 1.19, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid is sourced from PubChem (CID 172918176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).