tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C33H34Cl2F2N2O6 — CID 23778360

About tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23778360) has the molecular formula C33H34Cl2F2N2O6 and a molecular weight of 663.55 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23778360
• Molecular Formula: C33H34Cl2F2N2O6
• Molecular Weight: 663.55 g/mol
• Exact Mass: 662.18
• IUPAC Name: tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H34Cl2F2N2O6/c1-32(2,3)45-28(41)11-12-33(31(42)38-19-20-15-23(36)18-24(37)16-20)29(26-10-7-22(34)17-27(26)35)44-30(39-33)21-5-8-25(9-6-21)43-14-4-13-40/h5-10,15-18,29,40H,4,11-14,19H2,1-3H3,(H,38,42)/t29-,33-/m1/s1
• InChIKey: LVBRNSIQGMXWCA-CYTLCNBWSA-N
• XLogP: 6.73
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23778360) is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is LVBRNSIQGMXWCA-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H34Cl2F2N2O6/c1-32(2,3)45-28(41)11-12-33(31(42)38-19-20-15-23(36)18-24(37)16-20)29(26-10-7-22(34)17-27(26)35)44-30(39-33)21-5-8-25(9-6-21)43-14-4-13-40/h5-10,15-18,29,40H,4,11-14,19H2,1-3H3,(H,38,42)/t29-,33-/m1/s1.

What are the key properties of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 663.55 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(3,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23778360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).