(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H36ClN8O10S2+ — CID 166676781

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 166676781) has the molecular formula C32H36ClN8O10S2+ and a molecular weight of 792.27 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 166676781
• Molecular Formula: C32H36ClN8O10S2+
• Molecular Weight: 792.27 g/mol
• Exact Mass: 791.17
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNc4coc(-c5ccc(O)c(O)c5Cl)n4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C32H35ClN8O10S2/c1-32(2,30(48)49)51-39-21(17-14-53-31(34)36-17)25(44)38-22-27(45)40-23(29(46)47)15(13-52-28(22)40)11-41(8-3-4-9-41)10-7-35-19-12-50-26(37-19)16-5-6-18(42)24(43)20(16)33/h5-6,12,14,22,28,35H,3-4,7-11,13H2,1-2H3,(H6-,34,36,37,38,39,42,43,44,46,47,48,49)/p+1/t22-,28-/m1/s1
• InChIKey: RJLRVYACUMEBMZ-SKCUWOTOSA-O
• XLogP: 2.49
• TPSA: 263.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.27
LogP ≤ 5	2.49
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 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 166676781) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNc4coc(-c5ccc(O)c(O)c5Cl)n4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RJLRVYACUMEBMZ-SKCUWOTOSA-O. The full InChI is InChI=1S/C32H35ClN8O10S2/c1-32(2,30(48)49)51-39-21(17-14-53-31(34)36-17)25(44)38-22-27(45)40-23(29(46)47)15(13-52-28(22)40)11-41(8-3-4-9-41)10-7-35-19-12-50-26(37-19)16-5-6-18(42)24(43)20(16)33/h5-6,12,14,22,28,35H,3-4,7-11,13H2,1-2H3,(H6-,34,36,37,38,39,42,43,44,46,47,48,49)/p+1/t22-,28-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 792.27 g/mol, XLogP of 2.49, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-1,3-oxazol-4-yl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 166676781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).