tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

C35H45N7O15S2 — CID 172921569

About tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 172921569) has the molecular formula C35H45N7O15S2 and a molecular weight of 867.91 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172921569
• Molecular Formula: C35H45N7O15S2
• Molecular Weight: 867.91 g/mol
• Exact Mass: 867.24
• IUPAC Name: tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@H]2CN(C(=O)CS(=O)(=O)n3nc(-c4cc(=O)c(O)c[nH]4)n(C[C@H](O)CO)c3=O)C2=O)cs1
• InChI: InChI=1S/C35H45N7O15S2/c1-33(2,3)55-27(49)11-25-37-21(16-58-25)28(39-57-35(7,8)31(51)56-34(4,5)6)23(46)9-18-13-40(30(18)50)26(48)17-59(53,54)42-32(52)41(14-19(44)15-43)29(38-42)20-10-22(45)24(47)12-36-20/h10,12,16,18-19,43-44,47H,9,11,13-15,17H2,1-8H3,(H,36,45)/b39-28-/t18-,19-/m0/s1
• InChIKey: WOWJGPOTCLESHN-INMZFRPRSA-N
• XLogP: -0.54
• TPSA: 309.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.91
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 172921569) is tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is CC(C)(C)OC(=O)Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@H]2CN(C(=O)CS(=O)(=O)n3nc(-c4cc(=O)c(O)c[nH]4)n(C[C@H](O)CO)c3=O)C2=O)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The InChIKey is WOWJGPOTCLESHN-INMZFRPRSA-N. The full InChI is InChI=1S/C35H45N7O15S2/c1-33(2,3)55-27(49)11-25-37-21(16-58-25)28(39-57-35(7,8)31(51)56-34(4,5)6)23(46)9-18-13-40(30(18)50)26(48)17-59(53,54)42-32(52)41(14-19(44)15-43)29(38-42)20-10-22(45)24(47)12-36-20/h10,12,16,18-19,43-44,47H,9,11,13-15,17H2,1-8H3,(H,36,45)/b39-28-/t18-,19-/m0/s1.

What are the key properties of tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 867.91 g/mol, XLogP of -0.54, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[3-[(3S)-1-[2-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]acetyl]-2-oxoazetidin-3-yl]-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172921569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).