sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C34H38N8NaO11S2+ — CID 172950273

About sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 172950273) has the molecular formula C34H38N8NaO11S2+ and a molecular weight of 821.85 g/mol. Its IUPAC name is sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172950273
• Molecular Formula: C34H38N8NaO11S2+
• Molecular Weight: 821.85 g/mol
• Exact Mass: 821.20
• IUPAC Name: sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(Cn3c(=O)[nH]c4cc(O)c(O)cc4c3=O)(CC1)CC2.[Na+]
• InChI: InChI=1S/C34H38N8O11S2.Na/c1-15-17(12-42-7-4-34(5-8-42,6-9-42)14-40-26(46)16-10-20(43)21(44)11-18(16)37-32(40)52)24(29(48)49)41-27(47)23(28(41)55-15)38-25(45)22(19-13-54-31(35)36-19)39-53-33(2,3)30(50)51;/h10-11,13,15,23,28H,4-9,12,14H2,1-3H3,(H7-,35,36,37,38,39,43,44,45,46,48,49,50,51,52);/q;+1/t15-,23+,28+,34?,42?;/m0./s1
• InChIKey: SYTSQXYYSHXDMG-MRTSWHDKSA-N
• XLogP: -3.78
• TPSA: 282.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.85
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 172950273) is sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(Cn3c(=O)[nH]c4cc(O)c(O)cc4c3=O)(CC1)CC2.[Na+].

What is the InChIKey of sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is SYTSQXYYSHXDMG-MRTSWHDKSA-N. The full InChI is InChI=1S/C34H38N8O11S2.Na/c1-15-17(12-42-7-4-34(5-8-42,6-9-42)14-40-26(46)16-10-20(43)21(44)11-18(16)37-32(40)52)24(29(48)49)41-27(47)23(28(41)55-15)38-25(45)22(19-13-54-31(35)36-19)39-53-33(2,3)30(50)51;/h10-11,13,15,23,28H,4-9,12,14H2,1-3H3,(H7-,35,36,37,38,39,43,44,45,46,48,49,50,51,52);/q;+1/t15-,23+,28+,34?,42?;/m0./s1.

What are the key properties of sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 821.85 g/mol, XLogP of -3.78, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172950273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).