2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C31H35ClN11O8S2+ — CID 70673884

About 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 70673884) has the molecular formula C31H35ClN11O8S2+ and a molecular weight of 789.28 g/mol. Its IUPAC name is 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 70673884
• Molecular Formula: C31H35ClN11O8S2+
• Molecular Weight: 789.28 g/mol
• Exact Mass: 788.18
• IUPAC Name: 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-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+]34CCC[C@H]3CN(C(=O)c3cc(O)c(O)c(Cl)c3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C31H34ClN11O8S2/c1-31(2,29(49)50)51-38-20(18-13-53-30(33)34-18)25(46)35-21-27(48)42-22(24-36-39-40-37-24)15(12-52-28(21)42)11-43-6-3-4-16(43)10-41(5-7-43)26(47)14-8-17(32)23(45)19(44)9-14/h8-9,13,16,21,28H,3-7,10-12H2,1-2H3,(H6-,33,34,35,36,37,38,39,40,44,45,46,47,49,50)/p+1/t16-,21+,28+,43?/m0/s1
• InChIKey: QIFBWOQXADJQKG-QBTGXGGFSA-O
• XLogP: 0.83
• TPSA: 262.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.28
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
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)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 70673884) is 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-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+]34CCC[C@H]3CN(C(=O)c3cc(O)c(O)c(Cl)c3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is QIFBWOQXADJQKG-QBTGXGGFSA-O. The full InChI is InChI=1S/C31H34ClN11O8S2/c1-31(2,29(49)50)51-38-20(18-13-53-30(33)34-18)25(46)35-21-27(48)42-22(24-36-39-40-37-24)15(12-52-28(21)42)11-43-6-3-4-16(43)10-41(5-7-43)26(47)14-8-17(32)23(45)19(44)9-14/h8-9,13,16,21,28H,3-7,10-12H2,1-2H3,(H6-,33,34,35,36,37,38,39,40,44,45,46,47,49,50)/p+1/t16-,21+,28+,43?/m0/s1.

What are the key properties of 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 789.28 g/mol, XLogP of 0.83, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-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]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 70673884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).