(6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H33ClN7O10S2+ — CID 123348182

About (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123348182) has the molecular formula C30H33ClN7O10S2+ and a molecular weight of 751.22 g/mol. Its IUPAC name is (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123348182
• Molecular Formula: C30H33ClN7O10S2+
• Molecular Weight: 751.22 g/mol
• Exact Mass: 750.14
• IUPAC Name: (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)C[C@H]4CN(C(=O)c5ccc(O)c(O)c5Cl)C[C@H]4C3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C30H32ClN7O10S2/c1-12(28(44)45)48-35-20(17-11-50-30(32)33-17)24(41)34-21-26(43)37-22(29(46)47)15(10-49-27(21)37)9-38(2)7-13-5-36(6-14(13)8-38)25(42)16-3-4-18(39)23(40)19(16)31/h3-4,11-14,21,27H,5-10H2,1-2H3,(H6-,32,33,34,35,39,40,41,42,44,45,46,47)/p+1/t12-,13-,14+,21-,27-,38?/m1/s1
• InChIKey: CORIMEGQBRSNOD-XWUBMIBMSA-O
• XLogP: 0.57
• TPSA: 245.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.22
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123348182) is (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H](ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)C[C@H]4CN(C(=O)c5ccc(O)c(O)c5Cl)C[C@H]4C3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CORIMEGQBRSNOD-XWUBMIBMSA-O. The full InChI is InChI=1S/C30H32ClN7O10S2/c1-12(28(44)45)48-35-20(17-11-50-30(32)33-17)24(41)34-21-26(43)37-22(29(46)47)15(10-49-27(21)37)9-38(2)7-13-5-36(6-14(13)8-38)25(42)16-3-4-18(39)23(40)19(16)31/h3-4,11-14,21,27H,5-10H2,1-2H3,(H6-,32,33,34,35,39,40,41,42,44,45,46,47)/p+1/t12-,13-,14+,21-,27-,38?/m1/s1.

What are the key properties of (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 751.22 g/mol, XLogP of 0.57, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[(3aS,6aR)-2-(2-chloro-3,4-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123348182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).