(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H25N8O10S3+ — CID 14564932

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-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-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14564932) has the molecular formula C26H25N8O10S3+ and a molecular weight of 705.73 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-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-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14564932
• Molecular Formula: C26H25N8O10S3+
• Molecular Weight: 705.73 g/mol
• Exact Mass: 705.09
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(NC(=O)c2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)NO)cc4)CS[C@H]23)cs1
• InChI: InChI=1S/C26H24N8O10S3/c27-26-28-13(10-47-26)18(29-21(38)14-5-15(35)16(36)6-33(14)44)22(39)30-19-23(40)34-20(25(41)42)11(9-46-24(19)34)8-45-12-1-3-32(4-2-12)7-17(37)31-43/h1-6,10,18-19,24,44H,7-9H2,(H7-,27,28,29,30,31,35,36,37,38,39,41,42,43)/p+1/t18?,19-,24-/m1/s1
• InChIKey: RZCKIBWCDRXPQJ-WODSDCLKSA-O
• XLogP: -1.38
• TPSA: 270.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-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-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14564932) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-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-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-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-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(NC(=O)c2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)NO)cc4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RZCKIBWCDRXPQJ-WODSDCLKSA-O. The full InChI is InChI=1S/C26H24N8O10S3/c27-26-28-13(10-47-26)18(29-21(38)14-5-15(35)16(36)6-33(14)44)22(39)30-19-23(40)34-20(25(41)42)11(9-46-24(19)34)8-45-12-1-3-32(4-2-12)7-17(37)31-43/h1-6,10,18-19,24,44H,7-9H2,(H7-,27,28,29,30,31,35,36,37,38,39,41,42,43)/p+1/t18?,19-,24-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-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-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 705.73 g/mol, XLogP of -1.38, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-[2-(hydroxyamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14564932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).