1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid

C21H24N8O12S2 — CID 123836598

About 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid (PubChem CID 123836598) has the molecular formula C21H24N8O12S2 and a molecular weight of 644.60 g/mol. Its IUPAC name is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid
• PubChem CID: 123836598
• Molecular Formula: C21H24N8O12S2
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.10
• IUPAC Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid
• SMILES: Nc1nc(C(=NOC2(C(=O)O)CCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1
• InChI: InChI=1S/C21H24N8O12S2/c22-19-25-10(8-42-19)14(27-41-21(18(34)35)2-1-3-21)16(32)26-15-11(29(17(15)33)43(38,39)40)6-24-20(36)23-5-9-4-12(30)13(31)7-28(9)37/h4,7-8,11,15,31,37H,1-3,5-6H2,(H2,22,25)(H,26,32)(H,34,35)(H2,23,24,36)(H,38,39,40)/t11-,15+/m1/s1
• InChIKey: TXXGSZUBPHBXRS-ABAIWWIYSA-N
• XLogP: -2.44
• TPSA: 305.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid (CID 123836598) is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-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-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid is Nc1nc(C(=NOC2(C(=O)O)CCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1.

What is the InChIKey of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

The InChIKey is TXXGSZUBPHBXRS-ABAIWWIYSA-N. The full InChI is InChI=1S/C21H24N8O12S2/c22-19-25-10(8-42-19)14(27-41-21(18(34)35)2-1-3-21)16(32)26-15-11(29(17(15)33)43(38,39)40)6-24-20(36)23-5-9-4-12(30)13(31)7-28(9)37/h4,7-8,11,15,31,37H,1-3,5-6H2,(H2,22,25)(H,26,32)(H,34,35)(H2,23,24,36)(H,38,39,40)/t11-,15+/m1/s1.

What are the key properties of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid?

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid has a molecular weight of 644.60 g/mol, XLogP of -2.44, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 123836598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).