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

C34H37Cl2N5O6 — CID 23864339

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

tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23864339) has the molecular formula C34H37Cl2N5O6 and a molecular weight of 682.61 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23864339
• Molecular Formula: C34H37Cl2N5O6
• Molecular Weight: 682.61 g/mol
• Exact Mass: 681.21
• IUPAC Name: tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C34H37Cl2N5O6/c1-33(2,3)47-29(43)15-16-34(32(44)38-20-22-9-14-27(35)28(36)19-22)30(26-8-5-4-7-24(26)21-39-41-37)46-31(40-34)23-10-12-25(13-11-23)45-18-6-17-42/h4-5,7-14,19,30,42H,6,15-18,20-21H2,1-3H3,(H,38,44)/t30-,34-/m1/s1
• InChIKey: XMZAVQCNHVIUPK-KAODMTDESA-N
• XLogP: 7.26
• TPSA: 155.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.61
LogP ≤ 5	7.26
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-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23864339) is tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)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-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2ccc(Cl)c(Cl)c2)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]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is XMZAVQCNHVIUPK-KAODMTDESA-N. The full InChI is InChI=1S/C34H37Cl2N5O6/c1-33(2,3)47-29(43)15-16-34(32(44)38-20-22-9-14-27(35)28(36)19-22)30(26-8-5-4-7-24(26)21-39-41-37)46-31(40-34)23-10-12-25(13-11-23)45-18-6-17-42/h4-5,7-14,19,30,42H,6,15-18,20-21H2,1-3H3,(H,38,44)/t30-,34-/m1/s1.

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

tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 682.61 g/mol, XLogP of 7.26, 14 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-(azidomethyl)phenyl]-4-[(3,4-dichlorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23864339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).