(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H39ClN7O11S2+ — CID 172949324

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172949324) has the molecular formula C34H39ClN7O11S2+ and a molecular weight of 821.31 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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172949324
• Molecular Formula: C34H39ClN7O11S2+
• Molecular Weight: 821.31 g/mol
• Exact Mass: 820.18
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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(C)[C@@H]4CC[C@H]3CC(CNC(=O)C(=O)c3ccc(O)c(O)c3Cl)C4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C34H38ClN7O11S2/c1-34(2,32(51)52)53-40-22(19-13-55-33(36)38-19)27(46)39-23-29(48)41-24(31(49)50)15(12-54-30(23)41)11-42(3)16-4-5-17(42)9-14(8-16)10-37-28(47)25(44)18-6-7-20(43)26(45)21(18)35/h6-7,13-14,16-17,23,30H,4-5,8-12H2,1-3H3,(H7-,36,37,38,39,40,43,44,45,46,47,49,50,51,52)/p+1/t14?,16-,17+,23-,30-,42?/m1/s1
• InChIKey: LLWPQAMAQDLVKC-ZURRETIUSA-O
• XLogP: 1.50
• TPSA: 271.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.31
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172949324) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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(C)[C@@H]4CC[C@H]3CC(CNC(=O)C(=O)c3ccc(O)c(O)c3Cl)C4)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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LLWPQAMAQDLVKC-ZURRETIUSA-O. The full InChI is InChI=1S/C34H38ClN7O11S2/c1-34(2,32(51)52)53-40-22(19-13-55-33(36)38-19)27(46)39-23-29(48)41-24(31(49)50)15(12-54-30(23)41)11-42(3)16-4-5-17(42)9-14(8-16)10-37-28(47)25(44)18-6-7-20(43)26(45)21(18)35/h6-7,13-14,16-17,23,30H,4-5,8-12H2,1-3H3,(H7-,36,37,38,39,40,43,44,45,46,47,49,50,51,52)/p+1/t14?,16-,17+,23-,30-,42?/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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 821.31 g/mol, XLogP of 1.50, 13 rotatable bonds, 7 hydrogen bond donors, and 14 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-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172949324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).