2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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

C26H29N10O7S2+ — CID 70674441

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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 70674441) has the molecular formula C26H29N10O7S2+ and a molecular weight of 657.72 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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: 70674441
• Molecular Formula: C26H29N10O7S2+
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.17
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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(C)Cc4cc(O)c(O)cc4C3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H28N10O7S2/c1-26(2,24(41)42)43-32-17(14-10-45-25(27)28-14)21(39)29-18-22(40)35-19(20-30-33-34-31-20)13(9-44-23(18)35)8-36(3)6-11-4-15(37)16(38)5-12(11)7-36/h4-5,10,18,23H,6-9H2,1-3H3,(H6-,27,28,29,30,31,32,33,34,37,38,39,41,42)/p+1/t18-,23-/m1/s1
• InChIKey: DOFBWWHLOYAHBV-WZONZLPQSA-O
• XLogP: 0.21
• TPSA: 242.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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 70674441) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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(C)Cc4cc(O)c(O)cc4C3)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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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 DOFBWWHLOYAHBV-WZONZLPQSA-O. The full InChI is InChI=1S/C26H28N10O7S2/c1-26(2,24(41)42)43-32-17(14-10-45-25(27)28-14)21(39)29-18-22(40)35-19(20-30-33-34-31-20)13(9-44-23(18)35)8-36(3)6-11-4-15(37)16(38)5-12(11)7-36/h4-5,10,18,23H,6-9H2,1-3H3,(H6-,27,28,29,30,31,32,33,34,37,38,39,41,42)/p+1/t18-,23-/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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 657.72 g/mol, XLogP of 0.21, 9 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(5,6-dihydroxy-2-methyl-1,3-dihydroisoindol-2-ium-2-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 70674441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).