2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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

C30H35FN11O8S2+ — CID 90090451

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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 90090451) has the molecular formula C30H35FN11O8S2+ and a molecular weight of 760.81 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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: 90090451
• Molecular Formula: C30H35FN11O8S2+
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.21
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(CCNC(=O)c4cc(O)c(O)c(F)c4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C30H34FN11O8S2/c1-30(2,28(48)49)50-38-19(17-13-52-29(32)34-17)25(46)35-20-26(47)41-21(23-36-39-40-37-23)15(12-51-27(20)41)11-42(6-3-4-7-42)8-5-33-24(45)14-9-16(31)22(44)18(43)10-14/h9-10,13,20,27H,3-8,11-12H2,1-2H3,(H7-,32,33,34,35,36,37,38,39,40,43,44,45,46,48,49)/p+1/t20-,27-/m1/s1
• InChIKey: XGORVNCAEAKPRQ-NFQMXDRXSA-O
• XLogP: 0.22
• TPSA: 271.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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 90090451) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(CCNC(=O)c4cc(O)c(O)c(F)c4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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 XGORVNCAEAKPRQ-NFQMXDRXSA-O. The full InChI is InChI=1S/C30H34FN11O8S2/c1-30(2,28(48)49)50-38-19(17-13-52-29(32)34-17)25(46)35-20-26(47)41-21(23-36-39-40-37-23)15(12-51-27(20)41)11-42(6-3-4-7-42)8-5-33-24(45)14-9-16(31)22(44)18(43)10-14/h9-10,13,20,27H,3-8,11-12H2,1-2H3,(H7-,32,33,34,35,36,37,38,39,40,43,44,45,46,48,49)/p+1/t20-,27-/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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 760.81 g/mol, XLogP of 0.22, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]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 90090451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).