tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C46H54N10O14S2 — CID 59374387

About tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 59374387) has the molecular formula C46H54N10O14S2 and a molecular weight of 1035.13 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 59374387
• Molecular Formula: C46H54N10O14S2
• Molecular Weight: 1035.13 g/mol
• Exact Mass: 1034.33
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: C[C@@H](O)Cn1c(-c2cc(OCc3ccccc3)c(OCc3ccccc3)cn2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C2=O)c1=O
• InChI: InChI=1S/C46H54N10O14S2/c1-27(57)22-54-36(30-20-33(66-24-28-16-12-10-13-17-28)34(21-47-30)67-25-29-18-14-11-15-19-29)51-56(43(54)63)72(64,65)53-41(61)55-23-31(38(55)59)48-37(58)35(52-70-46(8,9)39(60)68-44(2,3)4)32-26-71-40(49-32)50-42(62)69-45(5,6)7/h10-21,26-27,31,57H,22-25H2,1-9H3,(H,48,58)(H,53,61)(H,49,50,62)/b52-35-/t27-,31+/m1/s1
• InChIKey: KHSHOJUGTCNUIF-NEXNSOTFSA-N
• XLogP: 4.12
• TPSA: 303.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.13
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 59374387) is tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is C[C@@H](O)Cn1c(-c2cc(OCc3ccccc3)c(OCc3ccccc3)cn2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C2=O)c1=O.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is KHSHOJUGTCNUIF-NEXNSOTFSA-N. The full InChI is InChI=1S/C46H54N10O14S2/c1-27(57)22-54-36(30-20-33(66-24-28-16-12-10-13-17-28)34(21-47-30)67-25-29-18-14-11-15-19-29)51-56(43(54)63)72(64,65)53-41(61)55-23-31(38(55)59)48-37(58)35(52-70-46(8,9)39(60)68-44(2,3)4)32-26-71-40(49-32)50-42(62)69-45(5,6)7/h10-21,26-27,31,57H,22-25H2,1-9H3,(H,48,58)(H,53,61)(H,49,50,62)/b52-35-/t27-,31+/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 1035.13 g/mol, XLogP of 4.12, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(3S)-1-[[3-[4,5-bis(phenylmethoxy)-2-pyridinyl]-4-[(2R)-2-hydroxypropyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 59374387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).