(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H36ClN7O10S2 — CID 58373950

About (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58373950) has the molecular formula C32H36ClN7O10S2 and a molecular weight of 778.27 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58373950
• Molecular Formula: C32H36ClN7O10S2
• Molecular Weight: 778.27 g/mol
• Exact Mass: 777.17
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(CNC(=O)c5ccc(O)c(O)c5Cl)(CC3)CC4)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C32H36ClN7O10S2/c1-31(2,29(48)49)50-37-21(24-36-30(34)52-38-24)19(42)11-17-26(45)39-22(28(46)47)15(13-51-27(17)39)12-40-8-5-32(6-9-40,7-10-40)14-35-25(44)16-3-4-18(41)23(43)20(16)33/h3-4,17,27H,5-14H2,1-2H3,(H6-,34,35,36,37,38,41,42,43,44,46,47,48,49)/t17-,27-,32?,40?/m1/s1
• InChIKey: NSYBXVWOVYIHFC-COGSVDPVSA-N
• XLogP: 0.69
• TPSA: 257.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.27
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58373950) is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(CNC(=O)c5ccc(O)c(O)c5Cl)(CC3)CC4)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NSYBXVWOVYIHFC-COGSVDPVSA-N. The full InChI is InChI=1S/C32H36ClN7O10S2/c1-31(2,29(48)49)50-37-21(24-36-30(34)52-38-24)19(42)11-17-26(45)39-22(28(46)47)15(13-51-27(17)39)12-40-8-5-32(6-9-40,7-10-40)14-35-25(44)16-3-4-18(41)23(43)20(16)33/h3-4,17,27H,5-14H2,1-2H3,(H6-,34,35,36,37,38,41,42,43,44,46,47,48,49)/t17-,27-,32?,40?/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 778.27 g/mol, XLogP of 0.69, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58373950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).