1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid

C22H24N8O9S — CID 123482978

About 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid (PubChem CID 123482978) has the molecular formula C22H24N8O9S and a molecular weight of 576.55 g/mol. Its IUPAC name is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid
• PubChem CID: 123482978
• Molecular Formula: C22H24N8O9S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.14
• IUPAC Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid
• SMILES: Nc1nc(C(=NOC2(C(=O)O)CCC2)C(=O)NC2C(=O)NC2CNC(=O)C(=O)NCc2cc(=O)c(O)c[nH]2)cs1
• InChI: InChI=1S/C22H24N8O9S/c23-21-28-11(8-40-21)15(30-39-22(20(37)38)2-1-3-22)17(34)29-14-10(27-16(14)33)6-26-19(36)18(35)25-5-9-4-12(31)13(32)7-24-9/h4,7-8,10,14,32H,1-3,5-6H2,(H2,23,28)(H,24,31)(H,25,35)(H,26,36)(H,27,33)(H,29,34)(H,37,38)
• InChIKey: HZKOXWPSCVLZBY-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 267.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid (CID 123482978) is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid is Nc1nc(C(=NOC2(C(=O)O)CCC2)C(=O)NC2C(=O)NC2CNC(=O)C(=O)NCc2cc(=O)c(O)c[nH]2)cs1.

What is the InChIKey of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

The InChIKey is HZKOXWPSCVLZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O9S/c23-21-28-11(8-40-21)15(30-39-22(20(37)38)2-1-3-22)17(34)29-14-10(27-16(14)33)6-26-19(36)18(35)25-5-9-4-12(31)13(32)7-24-9/h4,7-8,10,14,32H,1-3,5-6H2,(H2,23,28)(H,24,31)(H,25,35)(H,26,36)(H,27,33)(H,29,34)(H,37,38).

What are the key properties of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid has a molecular weight of 576.55 g/mol, XLogP of -2.74, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 123482978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).