2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C24H32N11O5S2+ — CID 172986584

About 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172986584) has the molecular formula C24H32N11O5S2+ and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172986584
• Molecular Formula: C24H32N11O5S2+
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.20
• IUPAC Name: 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(C)C[C@H]4CNC[C@H]4C3)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C24H31N11O5S2/c1-24(2,22(38)39)40-30-16(18-27-23(25)42-31-18)15(36)4-14-20(37)34-17(19-28-32-33-29-19)13(10-41-21(14)34)9-35(3)7-11-5-26-6-12(11)8-35/h11-12,14,21,26H,4-10H2,1-3H3,(H3-,25,27,28,29,31,32,33,38,39)/p+1/b30-16+/t11-,12+,14-,21-,35?/m1/s1
• InChIKey: HQSBJSKPRDYASQ-FGDGGRLUSA-O
• XLogP: -0.59
• TPSA: 214.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172986584) is 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(C)C[C@H]4CNC[C@H]4C3)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is HQSBJSKPRDYASQ-FGDGGRLUSA-O. The full InChI is InChI=1S/C24H31N11O5S2/c1-24(2,22(38)39)40-30-16(18-27-23(25)42-31-18)15(36)4-14-20(37)34-17(19-28-32-33-29-19)13(10-41-21(14)34)9-35(3)7-11-5-26-6-12(11)8-35/h11-12,14,21,26H,4-10H2,1-3H3,(H3-,25,27,28,29,31,32,33,38,39)/p+1/b30-16+/t11-,12+,14-,21-,35?/m1/s1.

What are the key properties of 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 618.73 g/mol, XLogP of -0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[3-[(6R,7R)-3-[[(3aS,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172986584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).