2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C26H32N10O13S2 — CID 118732715

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 118732715) has the molecular formula C26H32N10O13S2 and a molecular weight of 756.73 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 118732715
• Molecular Formula: C26H32N10O13S2
• Molecular Weight: 756.73 g/mol
• Exact Mass: 756.16
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)N(C)Cc2cc(=O)c(O)cn2O)CC1=O
• InChI: InChI=1S/C26H32N10O13S2/c1-11-18(30-20(40)19(14-10-50-23(27)29-14)31-49-26(2,3)22(42)43)21(41)36(11)25(45)32-51(47,48)35-7-12(5-17(35)39)28-24(44)33(4)8-13-6-15(37)16(38)9-34(13)46/h6,9-12,18,38,46H,5,7-8H2,1-4H3,(H2,27,29)(H,28,44)(H,30,40)(H,32,45)(H,42,43)/b31-19-/t11-,12-,18-/m0/s1
• InChIKey: WWSJOQIAVZTXOV-HDXFBEDESA-N
• XLogP: -2.47
• TPSA: 325.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.73
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 118732715) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)N(C)Cc2cc(=O)c(O)cn2O)CC1=O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is WWSJOQIAVZTXOV-HDXFBEDESA-N. The full InChI is InChI=1S/C26H32N10O13S2/c1-11-18(30-20(40)19(14-10-50-23(27)29-14)31-49-26(2,3)22(42)43)21(41)36(11)25(45)32-51(47,48)35-7-12(5-17(35)39)28-24(44)33(4)8-13-6-15(37)16(38)9-34(13)46/h6,9-12,18,38,46H,5,7-8H2,1-4H3,(H2,27,29)(H,28,44)(H,30,40)(H,32,45)(H,42,43)/b31-19-/t11-,12-,18-/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 756.73 g/mol, XLogP of -2.47, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[(4S)-4-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methyl-methylcarbamoyl]amino]-2-oxopyrrolidin-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 118732715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).