(6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)

C88H102F6N22O23S4 — CID 172951555

About (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)

(6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate) (PubChem CID 172951555) has the molecular formula C88H102F6N22O23S4 and a molecular weight of 2078.17 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)
• PubChem CID: 172951555
• Molecular Formula: C88H102F6N22O23S4
• Molecular Weight: 2078.17 g/mol
• Exact Mass: 2076.63
• IUPAC Name: (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)
• SMILES: COc1ccc(COC(=O)C2=C(C[n+]3cc(NC(=O)NCCNC(=O)OC(C)(C)C)c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)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.Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C60H69N11O11S2.C24H31N11O8S2.2C2HF3O2/c1-57(2,3)80-53(75)59(7,8)82-67-46(48-65-54(61)84-68-48)45(72)32-43-50(73)71-47(52(74)79-35-37-26-28-42(78-10)29-27-37)38(36-83-51(43)71)33-70-34-44(64-55(76)62-30-31-63-56(77)81-58(4,5)6)49(69(70)9)66-60(39-20-14-11-15-21-39,40-22-16-12-17-23-40)41-24-18-13-19-25-41;1-24(2,21(40)41)43-31-14(17-30-22(27)45-32-17)13(36)6-11-18(37)35-15(20(38)39)10(9-44-19(11)35)7-34-8-12(16(26)33(34)3)29-23(42)28-5-4-25;2*3-2(4,5)1(6)7/h11-29,34,43,51H,30-33,35-36H2,1-10H3,(H5,61,62,63,64,65,68,76,77);8,11,19,26H,4-7,9,25H2,1-3H3,(H6,27,28,29,30,32,38,39,40,41,42);2*(H,6,7)/b67-46+;31-14+;;/t43-,51-;11-,19-;;/m11../s1
• InChIKey: DBBFBNJDSRRUGN-AVJODKCSSA-N
• XLogP: 4.95
• TPSA: 640.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 35
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.17
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)?

The IUPAC name of (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate) (CID 172951555) is (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate) is COc1ccc(COC(=O)C2=C(C[n+]3cc(NC(=O)NCCNC(=O)OC(C)(C)C)c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)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.Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)?

The InChIKey is DBBFBNJDSRRUGN-AVJODKCSSA-N. The full InChI is InChI=1S/C60H69N11O11S2.C24H31N11O8S2.2C2HF3O2/c1-57(2,3)80-53(75)59(7,8)82-67-46(48-65-54(61)84-68-48)45(72)32-43-50(73)71-47(52(74)79-35-37-26-28-42(78-10)29-27-37)38(36-83-51(43)71)33-70-34-44(64-55(76)62-30-31-63-56(77)81-58(4,5)6)49(69(70)9)66-60(39-20-14-11-15-21-39,40-22-16-12-17-23-40)41-24-18-13-19-25-41;1-24(2,21(40)41)43-31-14(17-30-22(27)45-32-17)13(36)6-11-18(37)35-15(20(38)39)10(9-44-19(11)35)7-34-8-12(16(26)33(34)3)29-23(42)28-5-4-25;2*3-2(4,5)1(6)7/h11-29,34,43,51H,30-33,35-36H2,1-10H3,(H5,61,62,63,64,65,68,76,77);8,11,19,26H,4-7,9,25H2,1-3H3,(H6,27,28,29,30,32,38,39,40,41,42);2*(H,6,7)/b67-46+;31-14+;;/t43-,51-;11-,19-;;/m11../s1.

What are the key properties of (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate)?

(6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate) has a molecular weight of 2078.17 g/mol, XLogP of 4.95, 35 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(4-methoxyphenyl)methyl (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]-3-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-5-(tritylamino)pyrazol-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 172951555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).