2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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

C31H37ClN11O8S2+ — CID 70674004

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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 70674004) has the molecular formula C31H37ClN11O8S2+ and a molecular weight of 791.29 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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: 70674004
• Molecular Formula: C31H37ClN11O8S2+
• Molecular Weight: 791.29 g/mol
• Exact Mass: 790.20
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C31H36ClN11O8S2/c1-31(2,29(49)50)51-39-20(17-14-53-30(33)35-17)26(47)36-21-27(48)42-22(24-37-40-41-38-24)15(13-52-28(21)42)12-43(9-4-3-5-10-43)11-8-34-25(46)16-6-7-18(44)23(45)19(16)32/h6-7,14,21,28H,3-5,8-13H2,1-2H3,(H7-,33,34,35,36,37,38,39,40,41,44,45,46,47,49,50)/p+1/t21-,28-/m1/s1
• InChIKey: QBHZZESUEGRUQB-LYZGTLIUSA-O
• XLogP: 1.13
• TPSA: 271.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.29
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
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)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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 70674004) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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 QBHZZESUEGRUQB-LYZGTLIUSA-O. The full InChI is InChI=1S/C31H36ClN11O8S2/c1-31(2,29(49)50)51-39-20(17-14-53-30(33)35-17)26(47)36-21-27(48)42-22(24-37-40-41-38-24)15(13-52-28(21)42)12-43(9-4-3-5-10-43)11-8-34-25(46)16-6-7-18(44)23(45)19(16)32/h6-7,14,21,28H,3-5,8-13H2,1-2H3,(H7-,33,34,35,36,37,38,39,40,41,44,45,46,47,49,50)/p+1/t21-,28-/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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 791.29 g/mol, XLogP of 1.13, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-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 70674004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).