(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate

C28H25N9O12S3 — CID 88635134

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate (PubChem CID 88635134) has the molecular formula C28H25N9O12S3 and a molecular weight of 775.76 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate
• PubChem CID: 88635134
• Molecular Formula: C28H25N9O12S3
• Molecular Weight: 775.76 g/mol
• Exact Mass: 775.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCc4cc(O)c(O)cc4C(=O)O)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1.O
• InChI: InChI=1S/C28H23N9O11S3.H2O/c1-9-2-16(37-28(30-9)33-20(34-37)26(46)47)49-6-11-7-50-23-18(22(41)36(23)19(11)25(44)45)32-21(40)17(13-8-51-27(29)31-13)35-48-5-10-3-14(38)15(39)4-12(10)24(42)43;/h2-4,8,18,23,38-39H,5-7H2,1H3,(H2,29,31)(H,32,40)(H,42,43)(H,44,45)(H,46,47);1H2/b35-17-;/t18-,23-;/m1./s1
• InChIKey: SVQLCCYILHTLKN-HTFVGKECSA-N
• XLogP: -0.09
• TPSA: 336.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.76
LogP ≤ 5	-0.09
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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate (CID 88635134) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCc4cc(O)c(O)cc4C(=O)O)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1.O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate?

The InChIKey is SVQLCCYILHTLKN-HTFVGKECSA-N. The full InChI is InChI=1S/C28H23N9O11S3.H2O/c1-9-2-16(37-28(30-9)33-20(34-37)26(46)47)49-6-11-7-50-23-18(22(41)36(23)19(11)25(44)45)32-21(40)17(13-8-51-27(29)31-13)35-48-5-10-3-14(38)15(39)4-12(10)24(42)43;/h2-4,8,18,23,38-39H,5-7H2,1H3,(H2,29,31)(H,32,40)(H,42,43)(H,44,45)(H,46,47);1H2/b35-17-;/t18-,23-;/m1./s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate has a molecular weight of 775.76 g/mol, XLogP of -0.09, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-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;hydrate is sourced from PubChem (CID 88635134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).