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

C35H41N6O11S2+ — CID 172981848

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

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172981848) has the molecular formula C35H41N6O11S2+ and a molecular weight of 785.88 g/mol. Its IUPAC name is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172981848
• Molecular Formula: C35H41N6O11S2+
• Molecular Weight: 785.88 g/mol
• Exact Mass: 785.23
• IUPAC Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)C(=O)c3ccc(O)c(O)c3)(CC1)CC2
• InChI: InChI=1S/C35H40N6O11S2/c1-17-20(14-41-9-6-35(7-10-41,8-11-41)16-37-28(46)27(45)18-4-5-22(42)23(43)12-18)26(31(48)49)40-29(47)19(30(40)54-17)13-24(44)25(21-15-53-33(36)38-21)39-52-34(2,3)32(50)51/h4-5,12,15,17,19,30H,6-11,13-14,16H2,1-3H3,(H6-,36,37,38,39,42,43,44,45,46,48,49,50,51)/p+1/t17-,19+,30+,35?,41?/m0/s1
• InChIKey: HYFHTZCYJFXWSN-FBQFOOOMSA-O
• XLogP: 1.94
• 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	785.88
LogP ≤ 5	1.94
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 (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172981848) is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)C(=O)c3ccc(O)c(O)c3)(CC1)CC2.

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

The InChIKey is HYFHTZCYJFXWSN-FBQFOOOMSA-O. The full InChI is InChI=1S/C35H40N6O11S2/c1-17-20(14-41-9-6-35(7-10-41,8-11-41)16-37-28(46)27(45)18-4-5-22(42)23(43)12-18)26(31(48)49)40-29(47)19(30(40)54-17)13-24(44)25(21-15-53-33(36)38-21)39-52-34(2,3)32(50)51/h4-5,12,15,17,19,30H,6-11,13-14,16H2,1-3H3,(H6-,36,37,38,39,42,43,44,45,46,48,49,50,51)/p+1/t17-,19+,30+,35?,41?/m0/s1.

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

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 785.88 g/mol, XLogP of 1.94, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172981848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).