(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[5-(carboxymethyl)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 173394659

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[5-(carboxymethyl)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-[[5-(carboxymethyl)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 173394659) 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-[[5-(carboxymethyl)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-[[5-(carboxymethyl)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: 173394659
• 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-[[5-(carboxymethyl)triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOCc2ccc(C(=O)O)c(O)c2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc(CC(=O)O)nc5cnnn45)CS[C@H]23)cs1
• InChI: InChI=1S/C28H23N9O11S3/c29-28-32-14(9-51-28)18(34-48-6-10-1-2-13(26(44)45)22(41)21(10)40)23(42)33-19-24(43)36-20(27(46)47)11(8-50-25(19)36)7-49-16-3-12(4-17(38)39)31-15-5-30-35-37(15)16/h1-3,5,9,19,25,40-41H,4,6-8H2,(H2,29,32)(H,33,42)(H,38,39)(H,44,45)(H,46,47)/t19-,25-/m1/s1
• InChIKey: IQSVLAAXSHZAAV-KBMIEXCESA-N
• XLogP: 0.35
• TPSA: 305.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.74
LogP ≤ 5	0.35
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-[[5-(carboxymethyl)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-[[5-(carboxymethyl)triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173394659) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[5-(carboxymethyl)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-[[5-(carboxymethyl)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-[[5-(carboxymethyl)triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOCc2ccc(C(=O)O)c(O)c2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc(CC(=O)O)nc5cnnn45)CS[C@H]23)cs1.

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-[[5-(carboxymethyl)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 IQSVLAAXSHZAAV-KBMIEXCESA-N. The full InChI is InChI=1S/C28H23N9O11S3/c29-28-32-14(9-51-28)18(34-48-6-10-1-2-13(26(44)45)22(41)21(10)40)23(42)33-19-24(43)36-20(27(46)47)11(8-50-25(19)36)7-49-16-3-12(4-17(38)39)31-15-5-30-35-37(15)16/h1-3,5,9,19,25,40-41H,4,6-8H2,(H2,29,32)(H,33,42)(H,38,39)(H,44,45)(H,46,47)/t19-,25-/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-[[5-(carboxymethyl)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-[[5-(carboxymethyl)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 0.35, 13 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-[[5-(carboxymethyl)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 173394659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).