tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

C47H57N7O10S — CID 172932347

About tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 172932347) has the molecular formula C47H57N7O10S and a molecular weight of 912.08 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172932347
• Molecular Formula: C47H57N7O10S
• Molecular Weight: 912.08 g/mol
• Exact Mass: 911.39
• IUPAC Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CNC(=O)C2CN(Cc3cc(OCc4ccccc4)c(OCc4ccccc4)cn3)C2)cs1
• InChI: InChI=1S/C47H57N7O10S/c1-45(2,3)62-42(58)47(7,8)64-53-39(35-28-65-43(51-35)52-44(59)63-46(4,5)6)36(55)20-33-34(50-41(33)57)21-49-40(56)31-23-54(24-31)25-32-19-37(60-26-29-15-11-9-12-16-29)38(22-48-32)61-27-30-17-13-10-14-18-30/h9-19,22,28,31,33-34H,20-21,23-27H2,1-8H3,(H,49,56)(H,50,57)(H,51,52,59)/b53-39-/t33-,34+/m0/s1
• InChIKey: UIZRTJRNXSVHFM-UHUFSIIXSA-N
• XLogP: 6.21
• TPSA: 208.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.08
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 172932347) is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CNC(=O)C2CN(Cc3cc(OCc4ccccc4)c(OCc4ccccc4)cn3)C2)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The InChIKey is UIZRTJRNXSVHFM-UHUFSIIXSA-N. The full InChI is InChI=1S/C47H57N7O10S/c1-45(2,3)62-42(58)47(7,8)64-53-39(35-28-65-43(51-35)52-44(59)63-46(4,5)6)36(55)20-33-34(50-41(33)57)21-49-40(56)31-23-54(24-31)25-32-19-37(60-26-29-15-11-9-12-16-29)38(22-48-32)61-27-30-17-13-10-14-18-30/h9-19,22,28,31,33-34H,20-21,23-27H2,1-8H3,(H,49,56)(H,50,57)(H,51,52,59)/b53-39-/t33-,34+/m0/s1.

What are the key properties of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 912.08 g/mol, XLogP of 6.21, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172932347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).