(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H23N9O11S3 — CID 57322653

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57322653) has the molecular formula C28H23N9O11S3 and a molecular weight of 757.74 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57322653
• Molecular Formula: C28H23N9O11S3
• Molecular Weight: 757.74 g/mol
• Exact Mass: 757.07
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4ccc(C(=O)O)c(O)c4O)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1
• InChI: InChI=1S/C28H23N9O11S3/c1-9-4-14(37-28(30-9)33-20(34-37)26(46)47)49-6-11-7-50-23-16(22(41)36(23)17(11)25(44)45)32-21(40)15(13-8-51-27(29)31-13)35-48-5-10-2-3-12(24(42)43)19(39)18(10)38/h2-4,8,16,23,38-39H,5-7H2,1H3,(H2,29,31)(H,32,40)(H,42,43)(H,44,45)(H,46,47)/t16-,23-/m1/s1
• InChIKey: AXSPWWFOCIOEON-WAIKUNEKSA-N
• XLogP: 0.73
• TPSA: 305.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.74
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57322653) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4ccc(C(=O)O)c(O)c4O)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AXSPWWFOCIOEON-WAIKUNEKSA-N. The full InChI is InChI=1S/C28H23N9O11S3/c1-9-4-14(37-28(30-9)33-20(34-37)26(46)47)49-6-11-7-50-23-16(22(41)36(23)17(11)25(44)45)32-21(40)15(13-8-51-27(29)31-13)35-48-5-10-2-3-12(24(42)43)19(39)18(10)38/h2-4,8,16,23,38-39H,5-7H2,1H3,(H2,29,31)(H,32,40)(H,42,43)(H,44,45)(H,46,47)/t16-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 757.74 g/mol, XLogP of 0.73, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57322653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).