(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid

C34H38FN6O12S2+ — CID 172937990

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid (PubChem CID 172937990) has the molecular formula C34H38FN6O12S2+ and a molecular weight of 805.84 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid
• PubChem CID: 172937990
• Molecular Formula: C34H38FN6O12S2+
• Molecular Weight: 805.84 g/mol
• Exact Mass: 805.20
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3cc(O)c(O)c(F)c3)(CC1)CC2
• InChI: InChI=1S/C34H37FN6O12S2/c1-15-18(12-41-5-2-34(3-6-41,4-7-41)14-37-28(47)16-8-19(35)27(46)22(43)9-16)26(32(51)52)40-29(48)17(30(40)55-15)10-21(42)25(20-13-54-33(36)38-20)39-53-23(31(49)50)11-24(44)45/h8-9,13,15,17,23,30H,2-7,10-12,14H2,1H3,(H7-,36,37,38,39,42,43,44,45,46,47,49,50,51,52)/p+1/t15-,17+,23-,30+,34?,41?/m0/s1
• InChIKey: CHEMXHYVDZIAFS-NLELGTTLSA-O
• XLogP: 1.57
• TPSA: 279.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.84
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	7
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid (CID 172937990) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid is C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3cc(O)c(O)c(F)c3)(CC1)CC2.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid?

The InChIKey is CHEMXHYVDZIAFS-NLELGTTLSA-O. The full InChI is InChI=1S/C34H37FN6O12S2/c1-15-18(12-41-5-2-34(3-6-41,4-7-41)14-37-28(47)16-8-19(35)27(46)22(43)9-16)26(32(51)52)40-29(48)17(30(40)55-15)10-21(42)25(20-13-54-33(36)38-20)39-53-23(31(49)50)11-24(44)45/h8-9,13,15,17,23,30H,2-7,10-12,14H2,1H3,(H7-,36,37,38,39,42,43,44,45,46,47,49,50,51,52)/p+1/t15-,17+,23-,30+,34?,41?/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid has a molecular weight of 805.84 g/mol, XLogP of 1.57, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S,6R,7R)-2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxybutanedioic acid is sourced from PubChem (CID 172937990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).