1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid

C28H28N8O13S2 — CID 173348869

About 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid (PubChem CID 173348869) has the molecular formula C28H28N8O13S2 and a molecular weight of 748.71 g/mol. Its IUPAC name is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid
• PubChem CID: 173348869
• Molecular Formula: C28H28N8O13S2
• Molecular Weight: 748.71 g/mol
• Exact Mass: 748.12
• IUPAC Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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)c2ccc(CNC(=O)c3cc(=O)c(O)cn3O)cc2)cs1
• InChI: InChI=1S/C28H28N8O13S2/c29-27-32-15(12-50-27)20(34-49-28(26(43)44)6-1-7-28)24(41)33-21-17(36(25(21)42)51(46,47)48)10-31-22(39)14-4-2-13(3-5-14)9-30-23(40)16-8-18(37)19(38)11-35(16)45/h2-5,8,11-12,17,21,38,45H,1,6-7,9-10H2,(H2,29,32)(H,30,40)(H,31,39)(H,33,41)(H,43,44)(H,46,47,48)/t17-,21-/m0/s1
• InChIKey: XRLCCCYTHABJMR-UWJYYQICSA-N
• XLogP: -1.58
• TPSA: 322.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.71
LogP ≤ 5	-1.58
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 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid (CID 173348869) is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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)c2ccc(CNC(=O)c3cc(=O)c(O)cn3O)cc2)cs1.

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

The InChIKey is XRLCCCYTHABJMR-UWJYYQICSA-N. The full InChI is InChI=1S/C28H28N8O13S2/c29-27-32-15(12-50-27)20(34-49-28(26(43)44)6-1-7-28)24(41)33-21-17(36(25(21)42)51(46,47)48)10-31-22(39)14-4-2-13(3-5-14)9-30-23(40)16-8-18(37)19(38)11-35(16)45/h2-5,8,11-12,17,21,38,45H,1,6-7,9-10H2,(H2,29,32)(H,30,40)(H,31,39)(H,33,41)(H,43,44)(H,46,47,48)/t17-,21-/m0/s1.

What are the key properties of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]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-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid has a molecular weight of 748.71 g/mol, XLogP of -1.58, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[[4-[[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]methyl]benzoyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 173348869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).