[(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium

C31H36Cl2N11O8S2+ — CID 90090441

About [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium

[(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium (PubChem CID 90090441) has the molecular formula C31H36Cl2N11O8S2+ and a molecular weight of 825.74 g/mol. Its IUPAC name is [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium
• PubChem CID: 90090441
• Molecular Formula: C31H36Cl2N11O8S2+
• Molecular Weight: 825.74 g/mol
• Exact Mass: 824.16
• IUPAC Name: [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+](C)(C)C3CCN(C(=O)c4ccc(O)c(O)c4Cl)CC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C31H35Cl2N11O8S2/c1-31(2,29(50)51)52-39-19(18-23(33)54-30(34)36-18)25(47)35-20-27(49)43-21(24-37-40-41-38-24)13(12-53-28(20)43)11-44(3,4)14-7-9-42(10-8-14)26(48)15-5-6-16(45)22(46)17(15)32/h5-6,14,20,28H,7-12H2,1-4H3,(H6-,34,35,36,37,38,39,40,41,45,46,47,48,50,51)/p+1/t20-,28-/m1/s1
• InChIKey: IHUDMBIUWRBEDY-PIIWDFAUSA-O
• XLogP: 1.73
• TPSA: 262.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.74
LogP ≤ 5	1.73
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 [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium?

The IUPAC name of [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium (CID 90090441) is [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium.

What is the SMILES notation for [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium?

The canonical SMILES for [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+](C)(C)C3CCN(C(=O)c4ccc(O)c(O)c4Cl)CC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium?

The InChIKey is IHUDMBIUWRBEDY-PIIWDFAUSA-O. The full InChI is InChI=1S/C31H35Cl2N11O8S2/c1-31(2,29(50)51)52-39-19(18-23(33)54-30(34)36-18)25(47)35-20-27(49)43-21(24-37-40-41-38-24)13(12-53-28(20)43)11-44(3,4)14-7-9-42(10-8-14)26(48)15-5-6-16(45)22(46)17(15)32/h5-6,14,20,28H,7-12H2,1-4H3,(H6-,34,35,36,37,38,39,40,41,45,46,47,48,50,51)/p+1/t20-,28-/m1/s1.

What are the key properties of [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium?

[(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium has a molecular weight of 825.74 g/mol, XLogP of 1.73, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[1-(2-chloro-3,4-dihydroxybenzoyl)piperidin-4-yl]-dimethylazanium is sourced from PubChem (CID 90090441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).