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

C34H38ClN6O11S2+ — CID 172981934

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

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172981934) has the molecular formula C34H38ClN6O11S2+ and a molecular weight of 806.30 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172981934
• Molecular Formula: C34H38ClN6O11S2+
• Molecular Weight: 806.30 g/mol
• Exact Mass: 805.17
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(CNC(=O)C(=O)c5cc(O)c(O)c(Cl)c5)(CC3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C34H37ClN6O11S2/c1-33(2,31(50)51)52-39-23(20-14-54-32(36)38-20)21(42)11-18-28(47)40-24(30(48)49)17(13-53-29(18)40)12-41-6-3-34(4-7-41,5-8-41)15-37-27(46)25(44)16-9-19(35)26(45)22(43)10-16/h9-10,14,18,29H,3-8,11-13,15H2,1-2H3,(H6-,36,37,38,39,42,43,44,45,46,48,49,50,51)/p+1/t18-,29-,34?,41?/m1/s1
• InChIKey: QBNASNOGCBXKHD-ZVMWSTJVSA-O
• XLogP: 2.20
• TPSA: 259.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.30
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172981934) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(CNC(=O)C(=O)c5cc(O)c(O)c(Cl)c5)(CC3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is QBNASNOGCBXKHD-ZVMWSTJVSA-O. The full InChI is InChI=1S/C34H37ClN6O11S2/c1-33(2,31(50)51)52-39-23(20-14-54-32(36)38-20)21(42)11-18-28(47)40-24(30(48)49)17(13-53-29(18)40)12-41-6-3-34(4-7-41,5-8-41)15-37-27(46)25(44)16-9-19(35)26(45)22(43)10-16/h9-10,14,18,29H,3-8,11-13,15H2,1-2H3,(H6-,36,37,38,39,42,43,44,45,46,48,49,50,51)/p+1/t18-,29-,34?,41?/m1/s1.

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

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 806.30 g/mol, XLogP of 2.20, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172981934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).