(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C34H32N8O4 — CID 23777079

About (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777079) has the molecular formula C34H32N8O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777079
• Molecular Formula: C34H32N8O4
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.25
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H32N8O4/c35-41-38-23-27-12-4-6-13-29(27)31-34(21-26-11-5-7-14-30(26)40-42-36,33(44)37-22-24-9-2-1-3-10-24)39-32(46-31)25-15-17-28(18-16-25)45-20-8-19-43/h1-7,9-18,31,43H,8,19-23H2,(H,37,44)/t31-,34-/m0/s1
• InChIKey: YNDYWVPBEIYAKR-VBTAUBHQSA-N
• XLogP: 7.02
• TPSA: 177.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23777079) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NCc1ccccc1.

What is the InChIKey of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is YNDYWVPBEIYAKR-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H32N8O4/c35-41-38-23-27-12-4-6-13-29(27)31-34(21-26-11-5-7-14-30(26)40-42-36,33(44)37-22-24-9-2-1-3-10-24)39-32(46-31)25-15-17-28(18-16-25)45-20-8-19-43/h1-7,9-18,31,43H,8,19-23H2,(H,37,44)/t31-,34-/m0/s1.

What are the key properties of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).