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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid

C100H123B2N23O24S5+2 — CID 172918175

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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid (PubChem CID 172918175) has the molecular formula C100H123B2N23O24S5+2 and a molecular weight of 2213.18 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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid
• PubChem CID: 172918175
• Molecular Formula: C100H123B2N23O24S5+2
• Molecular Weight: 2213.18 g/mol
• Exact Mass: 2211.79
• 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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid
• SMILES: CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)OS(C)(=O)=O)c1nsc(N)n1.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.COc1ccc(COC(=O)C2=C(C[n+]3cc(NC(=O)NCCNB(C)O)c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3C)CS[C@@H]3[C@H](/N=C/c4ccccc4O)C(=O)N23)cc1
• InChI: InChI=1S/C50H51BN8O7S.C37H50BN11O10S2.C13H20N4O7S2/c1-51(64)54-28-27-52-49(63)55-41-31-58(57(2)45(41)56-50(37-16-7-4-8-17-37,38-18-9-5-10-19-38)39-20-11-6-12-21-39)30-36-33-67-47-43(53-29-35-15-13-14-22-42(35)60)46(61)59(47)44(36)48(62)66-32-34-23-25-40(65-3)26-24-34;1-36(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;1-12(2,3)22-10(19)13(4,5)24-16-7(8-15-11(14)25-17-8)9(18)23-26(6,20)21/h4-26,29,31,43,47,54,64H,27-28,30,32-33H2,1-3H3,(H3,52,53,55,60,63);9-12,17,23,31,39,42,55H,13-16,18-19H2,1-8H3,(H4,40,41,43,44,46,54);1-6H3,(H2,14,15,17)/p+2/b;45-26+;16-7-/t43-,47-;23-,31-;/m11./s1
• InChIKey: KDMPBCZBEDHLFX-QPIDSILBSA-P
• XLogP: 7.30
• TPSA: 623.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 42
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2213.18
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid (CID 172918175) 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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid is CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)OS(C)(=O)=O)c1nsc(N)n1.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.COc1ccc(COC(=O)C2=C(C[n+]3cc(NC(=O)NCCNB(C)O)c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3C)CS[C@@H]3[C@H](/N=C/c4ccccc4O)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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid?

The InChIKey is KDMPBCZBEDHLFX-QPIDSILBSA-P. The full InChI is InChI=1S/C50H51BN8O7S.C37H50BN11O10S2.C13H20N4O7S2/c1-51(64)54-28-27-52-49(63)55-41-31-58(57(2)45(41)56-50(37-16-7-4-8-17-37,38-18-9-5-10-19-38)39-20-11-6-12-21-39)30-36-33-67-47-43(53-29-35-15-13-14-22-42(35)60)46(61)59(47)44(36)48(62)66-32-34-23-25-40(65-3)26-24-34;1-36(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;1-12(2,3)22-10(19)13(4,5)24-16-7(8-15-11(14)25-17-8)9(18)23-26(6,20)21/h4-26,29,31,43,47,54,64H,27-28,30,32-33H2,1-3H3,(H3,52,53,55,60,63);9-12,17,23,31,39,42,55H,13-16,18-19H2,1-8H3,(H4,40,41,43,44,46,54);1-6H3,(H2,14,15,17)/p+2/b;45-26+;16-7-/t43-,47-;23-,31-;/m11./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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid has a molecular weight of 2213.18 g/mol, XLogP of 7.30, 42 rotatable bonds, 13 hydrogen bond donors, and 43 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;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid is sourced from PubChem (CID 172918175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).