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

C31H41N5O6 — CID 23920102

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

tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23920102) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23920102
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CCCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C31H41N5O6/c1-5-6-9-19-33-29(39)31(18-17-26(38)42-30(2,3)4)27(24-11-7-8-12-25(24)35-36-32)41-28(34-31)22-13-15-23(16-14-22)40-21-10-20-37/h7-8,11-16,27,37H,5-6,9-10,17-21H2,1-4H3,(H,33,39)/t27-,31-/m1/s1
• InChIKey: KBAKDLPNXWSASL-DLFZDVPBSA-N
• XLogP: 6.07
• TPSA: 155.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23920102) is tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is CCCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is KBAKDLPNXWSASL-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-5-6-9-19-33-29(39)31(18-17-26(38)42-30(2,3)4)27(24-11-7-8-12-25(24)35-36-32)41-28(34-31)22-13-15-23(16-14-22)40-21-10-20-37/h7-8,11-16,27,37H,5-6,9-10,17-21H2,1-4H3,(H,33,39)/t27-,31-/m1/s1.

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

tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 579.70 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23920102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).