tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

C48H63N3O10 — CID 123906235

About tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 123906235) has the molecular formula C48H63N3O10 and a molecular weight of 842.04 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 123906235
• Molecular Formula: C48H63N3O10
• Molecular Weight: 842.04 g/mol
• Exact Mass: 841.45
• IUPAC Name: tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(C(=O)C=C[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)C(O)[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C48H63N3O10/c1-44(2,3)59-41(54)49-33-26-24-30(25-27-33)36(38(53)37-40(32-22-18-15-19-23-32)58-48(12,13)51(37)43(56)61-46(7,8)9)35(52)29-28-34-39(31-20-16-14-17-21-31)57-47(10,11)50(34)42(55)60-45(4,5)6/h14-29,34,36-40,53H,1-13H3,(H,49,54)/t34-,36?,37-,38?,39-,40-/m1/s1
• InChIKey: LGXLHOXMJZSDPV-GSGFVDFZSA-N
• XLogP: 9.83
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.04
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (CID 123906235) is tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)Nc1ccc(C(C(=O)C=C[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)C(O)[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is LGXLHOXMJZSDPV-GSGFVDFZSA-N. The full InChI is InChI=1S/C48H63N3O10/c1-44(2,3)59-41(54)49-33-26-24-30(25-27-33)36(38(53)37-40(32-22-18-15-19-23-32)58-48(12,13)51(37)43(56)61-46(7,8)9)35(52)29-28-34-39(31-20-16-14-17-21-31)57-47(10,11)50(34)42(55)60-45(4,5)6/h14-29,34,36-40,53H,1-13H3,(H,49,54)/t34-,36?,37-,38?,39-,40-/m1/s1.

What are the key properties of tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 842.04 g/mol, XLogP of 9.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123906235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).