2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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

C30H34ClN12O8S2+ — CID 90091297

About 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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 90091297) has the molecular formula C30H34ClN12O8S2+ and a molecular weight of 790.26 g/mol. Its IUPAC name is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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: 90091297
• Molecular Formula: C30H34ClN12O8S2+
• Molecular Weight: 790.26 g/mol
• Exact Mass: 789.17
• IUPAC Name: 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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+]34CCCC3CN(C(=O)c3cc(O)c(O)c(Cl)c3)CC4)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C30H33ClN12O8S2/c1-30(2,28(49)50)51-37-18(22-34-29(32)53-38-22)24(46)33-19-26(48)42-20(23-35-39-40-36-23)14(12-52-27(19)42)11-43-6-3-4-15(43)10-41(5-7-43)25(47)13-8-16(31)21(45)17(44)9-13/h8-9,15,19,27H,3-7,10-12H2,1-2H3,(H6-,32,33,34,35,36,37,38,39,40,44,45,46,47,49,50)/p+1/t15?,19-,27-,43?/m1/s1
• InChIKey: NHUZCYURHNSATN-WPPPDTEZSA-O
• XLogP: 0.23
• TPSA: 275.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.26
LogP ≤ 5	0.23
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 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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 90091297) is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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+]34CCCC3CN(C(=O)c3cc(O)c(O)c(Cl)c3)CC4)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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 NHUZCYURHNSATN-WPPPDTEZSA-O. The full InChI is InChI=1S/C30H33ClN12O8S2/c1-30(2,28(49)50)51-37-18(22-34-29(32)53-38-22)24(46)33-19-26(48)42-20(23-35-39-40-36-23)14(12-52-27(19)42)11-43-6-3-4-15(43)10-41(5-7-43)25(47)13-8-16(31)21(45)17(44)9-13/h8-9,15,19,27H,3-7,10-12H2,1-2H3,(H6-,32,33,34,35,36,37,38,39,40,44,45,46,47,49,50)/p+1/t15?,19-,27-,43?/m1/s1.

What are the key properties of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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 790.26 g/mol, XLogP of 0.23, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-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 90091297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).