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

C35H41N5O7 — CID 23836006

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

tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23836006) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23836006
• Molecular Formula: C35H41N5O7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.30
• IUPAC Name: tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: COc1ccccc1CNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C35H41N5O7/c1-34(2,3)47-30(42)18-19-35(33(43)37-22-26-11-6-8-13-29(26)44-4)31(28-12-7-5-10-25(28)23-38-40-36)46-32(39-35)24-14-16-27(17-15-24)45-21-9-20-41/h5-8,10-17,31,41H,9,18-23H2,1-4H3,(H,37,43)/t31-,35-/m1/s1
• InChIKey: IHWPTYIAPDLRSW-CYEXUTLASA-N
• XLogP: 5.96
• TPSA: 164.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23836006) is tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate is COc1ccccc1CNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-].

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

The InChIKey is IHWPTYIAPDLRSW-CYEXUTLASA-N. The full InChI is InChI=1S/C35H41N5O7/c1-34(2,3)47-30(42)18-19-35(33(43)37-22-26-11-6-8-13-29(26)44-4)31(28-12-7-5-10-25(28)23-38-40-36)46-32(39-35)24-14-16-27(17-15-24)45-21-9-20-41/h5-8,10-17,31,41H,9,18-23H2,1-4H3,(H,37,43)/t31-,35-/m1/s1.

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

tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 643.74 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(2-methoxyphenyl)methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23836006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).