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

C34H40FN3O7 — CID 23920066

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

tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23920066) has the molecular formula C34H40FN3O7 and a molecular weight of 621.71 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23920066
• Molecular Formula: C34H40FN3O7
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.29
• IUPAC Name: tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCC(=O)OC(C)(C)C)C(=O)NNCc2ccc(F)cc2)c1
• InChI: InChI=1S/C34H40FN3O7/c1-33(2,3)45-29(40)17-18-34(32(41)38-36-22-23-9-13-26(35)14-10-23)30(25-7-5-8-28(21-25)42-4)44-31(37-34)24-11-15-27(16-12-24)43-20-6-19-39/h5,7-16,21,30,36,39H,6,17-20,22H2,1-4H3,(H,38,41)/t30-,34-/m0/s1
• InChIKey: SAKYNHMEPRJDKM-NHZFLZHXSA-N
• XLogP: 4.80
• TPSA: 127.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23920066) is tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCC(=O)OC(C)(C)C)C(=O)NNCc2ccc(F)cc2)c1.

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

The InChIKey is SAKYNHMEPRJDKM-NHZFLZHXSA-N. The full InChI is InChI=1S/C34H40FN3O7/c1-33(2,3)45-29(40)17-18-34(32(41)38-36-22-23-9-13-26(35)14-10-23)30(25-7-5-8-28(21-25)42-4)44-31(37-34)24-11-15-27(16-12-24)43-20-6-19-39/h5,7-16,21,30,36,39H,6,17-20,22H2,1-4H3,(H,38,41)/t30-,34-/m0/s1.

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

tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 621.71 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23920066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).