2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C27H28N8O13S2 — CID 123842157

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 123842157) has the molecular formula C27H28N8O13S2 and a molecular weight of 736.70 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 123842157
• Molecular Formula: C27H28N8O13S2
• Molecular Weight: 736.70 g/mol
• Exact Mass: 736.12
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)Cc1ccc(NC(=O)c2cc(=O)c(O)cn2O)cc1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C27H28N8O13S2/c1-27(2,25(42)43)48-33-20(14-11-49-26(28)31-14)23(40)32-21-16(35(24(21)41)50(45,46)47)9-29-19(38)7-12-3-5-13(6-4-12)30-22(39)15-8-17(36)18(37)10-34(15)44/h3-6,8,10-11,16,21,37,44H,7,9H2,1-2H3,(H2,28,31)(H,29,38)(H,30,39)(H,32,40)(H,42,43)(H,45,46,47)/t16-,21+/m1/s1
• InChIKey: DWVZDZDFQGQRBA-IERDGZPVSA-N
• XLogP: -1.48
• TPSA: 322.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 123842157) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)Cc1ccc(NC(=O)c2cc(=O)c(O)cn2O)cc1)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is DWVZDZDFQGQRBA-IERDGZPVSA-N. The full InChI is InChI=1S/C27H28N8O13S2/c1-27(2,25(42)43)48-33-20(14-11-49-26(28)31-14)23(40)32-21-16(35(24(21)41)50(45,46)47)9-29-19(38)7-12-3-5-13(6-4-12)30-22(39)15-8-17(36)18(37)10-34(15)44/h3-6,8,10-11,16,21,37,44H,7,9H2,1-2H3,(H2,28,31)(H,29,38)(H,30,39)(H,32,40)(H,42,43)(H,45,46,47)/t16-,21+/m1/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 736.70 g/mol, XLogP of -1.48, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[4-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]phenyl]acetyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 123842157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).