2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C30H32ClN12O8S2+ — CID 137163217

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 137163217) has the molecular formula C30H32ClN12O8S2+ and a molecular weight of 788.25 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 137163217
• Molecular Formula: C30H32ClN12O8S2+
• Molecular Weight: 788.25 g/mol
• Exact Mass: 787.16
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(Cc4nc(-c5ccc(O)c(O)c5Cl)no4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C30H31ClN12O8S2/c1-30(2,28(48)49)51-38-19(15-12-53-29(32)33-15)25(46)35-20-26(47)42-21(24-36-40-41-37-24)13(11-52-27(20)42)9-43(7-3-4-8-43)10-17-34-23(39-50-17)14-5-6-16(44)22(45)18(14)31/h5-6,12,20,27H,3-4,7-11H2,1-2H3,(H6-,32,33,35,36,37,38,39,40,41,44,45,46,48,49)/p+1/t20-,27-/m1/s1
• InChIKey: OZLKNULWZZMMCA-NFQMXDRXSA-O
• XLogP: 1.56
• TPSA: 281.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.25
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 137163217) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(Cc4nc(-c5ccc(O)c(O)c5Cl)no4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is OZLKNULWZZMMCA-NFQMXDRXSA-O. The full InChI is InChI=1S/C30H31ClN12O8S2/c1-30(2,28(48)49)51-38-19(15-12-53-29(32)33-15)25(46)35-20-26(47)42-21(24-36-40-41-37-24)13(11-52-27(20)42)9-43(7-3-4-8-43)10-17-34-23(39-50-17)14-5-6-16(44)22(45)18(14)31/h5-6,12,20,27H,3-4,7-11H2,1-2H3,(H6-,32,33,35,36,37,38,39,40,41,44,45,46,48,49)/p+1/t20-,27-/m1/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 788.25 g/mol, XLogP of 1.56, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[[3-(2-chloro-3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 137163217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).