2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C30H40N8O11S2 — CID 174176318

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 174176318) has the molecular formula C30H40N8O11S2 and a molecular weight of 752.83 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• PubChem CID: 174176318
• Molecular Formula: C30H40N8O11S2
• Molecular Weight: 752.83 g/mol
• Exact Mass: 752.23
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• SMILES: CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C[C@H]3CCN[C@@H](CO)C3)ccc2O1
• InChI: InChI=1S/C30H40N8O11S2/c1-29(2)23(26(41)38(29)49-51(44,45)46)36-25(40)22(19-14-50-28(32)35-19)37-48-30(3,27(42)43)21-7-5-16-11-17(4-6-20(16)47-21)24(31)34-12-15-8-9-33-18(10-15)13-39/h4,6,11,14-15,18,21,23,33,39H,5,7-10,12-13H2,1-3H3,(H2,31,34)(H2,32,35)(H,36,40)(H,42,43)(H,44,45,46)/b37-22-/t15-,18+,21+,23+,30?/m0/s1
• InChIKey: ACELFLJLXPZCON-PLFDYLPDSA-N
• XLogP: -0.41
• TPSA: 290.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.83
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 174176318) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)(C(=O)O)[C@H]1CCc2cc(/C(N)=N/C[C@H]3CCN[C@@H](CO)C3)ccc2O1.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The InChIKey is ACELFLJLXPZCON-PLFDYLPDSA-N. The full InChI is InChI=1S/C30H40N8O11S2/c1-29(2)23(26(41)38(29)49-51(44,45)46)36-25(40)22(19-14-50-28(32)35-19)37-48-30(3,27(42)43)21-7-5-16-11-17(4-6-20(16)47-21)24(31)34-12-15-8-9-33-18(10-15)13-39/h4,6,11,14-15,18,21,23,33,39H,5,7-10,12-13H2,1-3H3,(H2,31,34)(H2,32,35)(H,36,40)(H,42,43)(H,44,45,46)/b37-22-/t15-,18+,21+,23+,30?/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 752.83 g/mol, XLogP of -0.41, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 174176318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).