(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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

C31H37N8O9S2+ — CID 136594400

About (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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 136594400) has the molecular formula C31H37N8O9S2+ and a molecular weight of 729.82 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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: 136594400
• Molecular Formula: C31H37N8O9S2+
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.21
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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: CO/N=C(\C(=O)NCC12CC[N+](CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5csc(N)n5)[C@H]4S[C@H]3C)(CC1)CC2)c1ccc(O)c(O)c1
• InChI: InChI=1S/C31H36N8O9S2/c1-15-17(24(29(45)46)38-27(44)23(28(38)50-15)35-26(43)22(36-47)18-13-49-30(32)34-18)12-39-8-5-31(6-9-39,7-10-39)14-33-25(42)21(37-48-2)16-3-4-19(40)20(41)11-16/h3-4,11,13,15,23,28H,5-10,12,14H2,1-2H3,(H7-,32,33,34,35,36,37,40,41,42,43,45,46,47)/p+1/t15-,23+,28+,31?,39?/m0/s1
• InChIKey: BOTRGLMYGZILNC-MEESRHSASA-O
• XLogP: 0.61
• TPSA: 249.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	0.61
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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 136594400) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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 CO/N=C(\C(=O)NCC12CC[N+](CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5csc(N)n5)[C@H]4S[C@H]3C)(CC1)CC2)c1ccc(O)c(O)c1.

What is the InChIKey of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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 BOTRGLMYGZILNC-MEESRHSASA-O. The full InChI is InChI=1S/C31H36N8O9S2/c1-15-17(24(29(45)46)38-27(44)23(28(38)50-15)35-26(43)22(36-47)18-13-49-30(32)34-18)12-39-8-5-31(6-9-39,7-10-39)14-33-25(42)21(37-48-2)16-3-4-19(40)20(41)11-16/h3-4,11,13,15,23,28H,5-10,12,14H2,1-2H3,(H7-,32,33,34,35,36,37,40,41,42,43,45,46,47)/p+1/t15-,23+,28+,31?,39?/m0/s1.

What are the key properties of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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 729.82 g/mol, XLogP of 0.61, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[[[(2Z)-2-(3,4-dihydroxyphenyl)-2-methoxyiminoacetyl]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 136594400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).