tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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

C46H51N7O11S — CID 172935990

About tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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 172935990) has the molecular formula C46H51N7O11S and a molecular weight of 910.02 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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: 172935990
• Molecular Formula: C46H51N7O11S
• Molecular Weight: 910.02 g/mol
• Exact Mass: 909.34
• IUPAC Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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)c2coc(-c3cc(OCc4ccccc4)c(OCc4ccccc4)cn3)n2)cs1
• InChI: InChI=1S/C46H51N7O11S/c1-44(2,3)62-41(57)46(7,8)64-53-37(33-26-65-42(51-33)52-43(58)63-45(4,5)6)34(54)19-29-31(49-38(29)55)21-48-39(56)32-25-61-40(50-32)30-20-35(59-23-27-15-11-9-12-16-27)36(22-47-30)60-24-28-17-13-10-14-18-28/h9-18,20,22,25-26,29,31H,19,21,23-24H2,1-8H3,(H,48,56)(H,49,55)(H,51,52,58)/b53-37-/t29-,31+/m0/s1
• InChIKey: WZHCELFEZZHWMD-BNJDGDGTSA-N
• XLogP: 7.04
• TPSA: 231.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.02
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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 172935990) is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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)c2coc(-c3cc(OCc4ccccc4)c(OCc4ccccc4)cn3)n2)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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 WZHCELFEZZHWMD-BNJDGDGTSA-N. The full InChI is InChI=1S/C46H51N7O11S/c1-44(2,3)62-41(57)46(7,8)64-53-37(33-26-65-42(51-33)52-43(58)63-45(4,5)6)34(54)19-29-31(49-38(29)55)21-48-39(56)32-25-61-40(50-32)30-20-35(59-23-27-15-11-9-12-16-27)36(22-47-30)60-24-28-17-13-10-14-18-28/h9-18,20,22,25-26,29,31H,19,21,23-24H2,1-8H3,(H,48,56)(H,49,55)(H,51,52,58)/b53-37-/t29-,31+/m0/s1.

What are the key properties of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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 910.02 g/mol, XLogP of 7.04, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-[[[2-[4,5-bis(phenylmethoxy)-2-pyridinyl]-1,3-oxazole-4-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 172935990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).