(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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

C29H25N9O11S3 — CID 57145134

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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 57145134) has the molecular formula C29H25N9O11S3 and a molecular weight of 771.77 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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: 57145134
• Molecular Formula: C29H25N9O11S3
• Molecular Weight: 771.77 g/mol
• Exact Mass: 771.08
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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(=NOC(C)(C(=O)O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1
• InChI: InChI=1S/C29H25N9O11S3/c1-10-5-16(38-28(31-10)34-20(35-38)25(45)46)50-7-11-8-51-23-18(22(42)37(23)19(11)24(43)44)33-21(41)17(13-9-52-27(30)32-13)36-49-29(2,26(47)48)12-3-4-14(39)15(40)6-12/h3-6,9,18,23,39-40H,7-8H2,1-2H3,(H2,30,32)(H,33,41)(H,43,44)(H,45,46)(H,47,48)/t18-,23-,29?/m1/s1
• InChIKey: DCYPAHVGZCOBJH-HZWJCNPPSA-N
• XLogP: 0.83
• TPSA: 305.35 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	771.77
LogP ≤ 5	0.83
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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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 57145134) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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(=NOC(C)(C(=O)O)c4ccc(O)c(O)c4)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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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 DCYPAHVGZCOBJH-HZWJCNPPSA-N. The full InChI is InChI=1S/C29H25N9O11S3/c1-10-5-16(38-28(31-10)34-20(35-38)25(45)46)50-7-11-8-51-23-18(22(42)37(23)19(11)24(43)44)33-21(41)17(13-9-52-27(30)32-13)36-49-29(2,26(47)48)12-3-4-14(39)15(40)6-12/h3-6,9,18,23,39-40H,7-8H2,1-2H3,(H2,30,32)(H,33,41)(H,43,44)(H,45,46)(H,47,48)/t18-,23-,29?/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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 771.77 g/mol, XLogP of 0.83, 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-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]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 57145134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).