tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate

C46H49N3O6 — CID 23777339

About tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23777339) has the molecular formula C46H49N3O6 and a molecular weight of 739.91 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23777339
• Molecular Formula: C46H49N3O6
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.36
• IUPAC Name: tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCC(c2ccccc2)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C46H49N3O6/c1-45(2,3)55-41(51)28-29-46(44(52)49-47-32-40(35-16-9-5-10-17-35)36-18-11-6-12-19-36)42(37-22-20-34(21-23-37)33-14-7-4-8-15-33)54-43(48-46)38-24-26-39(27-25-38)53-31-13-30-50/h4-12,14-27,40,42,47,50H,13,28-32H2,1-3H3,(H,49,52)/t42-,46-/m0/s1
• InChIKey: ARWLYYKAIITJBF-HCQHVFLSSA-N
• XLogP: 7.95
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23777339) is tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCC(c2ccccc2)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is ARWLYYKAIITJBF-HCQHVFLSSA-N. The full InChI is InChI=1S/C46H49N3O6/c1-45(2,3)55-41(51)28-29-46(44(52)49-47-32-40(35-16-9-5-10-17-35)36-18-11-6-12-19-36)42(37-22-20-34(21-23-37)33-14-7-4-8-15-33)54-43(48-46)38-24-26-39(27-25-38)53-31-13-30-50/h4-12,14-27,40,42,47,50H,13,28-32H2,1-3H3,(H,49,52)/t42-,46-/m0/s1.

What are the key properties of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 739.91 g/mol, XLogP of 7.95, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23777339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).