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

C32H36N8O5 — CID 23891551

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891551) has the molecular formula C32H36N8O5 and a molecular weight of 612.69 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891551
• Molecular Formula: C32H36N8O5
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.28
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C32H36N8O5/c1-43-18-6-16-35-31(42)32(20-24-8-2-3-9-25(24)21-36-39-33)29(28-11-5-4-10-26(28)22-37-40-34)45-30(38-32)23-12-14-27(15-13-23)44-19-7-17-41/h2-5,8-15,29,41H,6-7,16-22H2,1H3,(H,35,42)/t29-,32-/m0/s1
• InChIKey: YHHDBIFXVDKKAK-NYDCQLBNSA-N
• XLogP: 5.72
• TPSA: 186.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	5.72
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 (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide (CID 23891551) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide is COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-].

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

The InChIKey is YHHDBIFXVDKKAK-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H36N8O5/c1-43-18-6-16-35-31(42)32(20-24-8-2-3-9-25(24)21-36-39-33)29(28-11-5-4-10-26(28)22-37-40-34)45-30(38-32)23-12-14-27(15-13-23)44-19-7-17-41/h2-5,8-15,29,41H,6-7,16-22H2,1H3,(H,35,42)/t29-,32-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 612.69 g/mol, XLogP of 5.72, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).