2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C24H24N8O11S2 — CID 57156315

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 57156315) has the molecular formula C24H24N8O11S2 and a molecular weight of 664.64 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 57156315
• Molecular Formula: C24H24N8O11S2
• Molecular Weight: 664.64 g/mol
• Exact Mass: 664.10
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)NNC(=O)c2ccc3cc(O)c(O)cc3c2)C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C24H24N8O11S2/c1-24(2,21(38)39)43-29-17(14-9-44-22(25)27-14)19(36)26-13-8-32(20(13)37)23(40)30-45(41,42)31-28-18(35)11-4-3-10-6-15(33)16(34)7-12(10)5-11/h3-7,9,13,31,33-34H,8H2,1-2H3,(H2,25,27)(H,26,36)(H,28,35)(H,30,40)(H,38,39)/t13-/m0/s1
• InChIKey: YJPCHZPBPNYFSW-ZDUSSCGKSA-N
• XLogP: -0.91
• TPSA: 292.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 57156315) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-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-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)NNC(=O)c2ccc3cc(O)c(O)cc3c2)C1=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is YJPCHZPBPNYFSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24N8O11S2/c1-24(2,21(38)39)43-29-17(14-9-44-22(25)27-14)19(36)26-13-8-32(20(13)37)23(40)30-45(41,42)31-28-18(35)11-4-3-10-6-15(33)16(34)7-12(10)5-11/h3-7,9,13,31,33-34H,8H2,1-2H3,(H2,25,27)(H,26,36)(H,28,35)(H,30,40)(H,38,39)/t13-/m0/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 664.64 g/mol, XLogP of -0.91, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[(6,7-dihydroxynaphthalene-2-carbonyl)amino]sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 57156315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).