sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H39N8NaO11S2 — CID 172961242

About sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172961242) has the molecular formula C36H39N8NaO11S2 and a molecular weight of 846.88 g/mol. Its IUPAC name is sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172961242
• Molecular Formula: C36H39N8NaO11S2
• Molecular Weight: 846.88 g/mol
• Exact Mass: 846.21
• IUPAC Name: sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]12CCC(C(=O)NCc3c[nH]c4cc(O)c(O)cc4c3=O)(CC1)CC2.[Na+]
• InChI: InChI=1S/C36H40N8O11S2.Na/c1-16-19(14-44-7-4-36(5-8-44,6-9-44)32(52)39-13-17-12-38-20-11-23(46)22(45)10-18(20)27(17)47)26(31(50)51)43-29(49)25(30(43)57-16)41-28(48)24(21-15-56-34(37)40-21)42-55-35(2,3)33(53)54;/h10-12,15-16,25,30H,4-9,13-14H2,1-3H3,(H8-,37,38,39,40,41,42,45,46,47,48,50,51,52,53,54);/q;+1/p-1/t16-,25+,30+,36?,44?;/m0./s1
• InChIKey: XGQXKQJQACMDLV-FGIHYHGASA-M
• XLogP: -4.66
• TPSA: 292.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.88
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172961242) is sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]12CCC(C(=O)NCc3c[nH]c4cc(O)c(O)cc4c3=O)(CC1)CC2.[Na+].

What is the InChIKey of sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XGQXKQJQACMDLV-FGIHYHGASA-M. The full InChI is InChI=1S/C36H40N8O11S2.Na/c1-16-19(14-44-7-4-36(5-8-44,6-9-44)32(52)39-13-17-12-38-20-11-23(46)22(45)10-18(20)27(17)47)26(31(50)51)43-29(49)25(30(43)57-16)41-28(48)24(21-15-56-34(37)40-21)42-55-35(2,3)33(53)54;/h10-12,15-16,25,30H,4-9,13-14H2,1-3H3,(H8-,37,38,39,40,41,42,45,46,47,48,50,51,52,53,54);/q;+1/p-1/t16-,25+,30+,36?,44?;/m0./s1.

What are the key properties of sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 846.88 g/mol, XLogP of -4.66, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[4-[(6,7-dihydroxy-4-oxo-1H-quinolin-3-yl)methylcarbamoyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172961242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).