(6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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 89407978

About (6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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 89407978) has the molecular formula C30H33ClN7O10S2+ and a molecular weight of 751.22 g/mol. Its IUPAC name is (6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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: 89407978
• Molecular Formula: C30H33ClN7O10S2+
• Molecular Weight: 751.22 g/mol
• Exact Mass: 750.14
• IUPAC Name: (6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC[C@H]3CN(C(=O)c3ccc(O)c(O)c3Cl)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C30H32ClN7O10S2/c1-13(28(44)45)48-35-20(17-12-50-30(32)33-17)24(41)34-21-26(43)37-22(29(46)47)14(11-49-27(21)37)10-38-7-2-3-15(38)9-36(6-8-38)25(42)16-4-5-18(39)23(40)19(16)31/h4-5,12-13,15,21,27H,2-3,6-11H2,1H3,(H6-,32,33,34,35,39,40,41,42,44,45,46,47)/p+1/t13-,15+,21-,27-,38?/m1/s1
• InChIKey: GWLBIFRTKGQWAB-ZZUJMVAUSA-O
• XLogP: 0.86
• 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	0.86
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-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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 89407978) is (6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC[C@H]3CN(C(=O)c3ccc(O)c(O)c3Cl)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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 GWLBIFRTKGQWAB-ZZUJMVAUSA-O. The full InChI is InChI=1S/C30H32ClN7O10S2/c1-13(28(44)45)48-35-20(17-12-50-30(32)33-17)24(41)34-21-26(43)37-22(29(46)47)14(11-49-27(21)37)10-38-7-2-3-15(38)9-36(6-8-38)25(42)16-4-5-18(39)23(40)19(16)31/h4-5,12-13,15,21,27H,2-3,6-11H2,1H3,(H6-,32,33,34,35,39,40,41,42,44,45,46,47)/p+1/t13-,15+,21-,27-,38?/m1/s1.

What are the key properties of (6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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 0.86, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-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 89407978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).