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

C34H40N8O4 — CID 23778337

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778337) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778337
• Molecular Formula: C34H40N8O4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.32
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: CC(C)(C)CCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C34H40N8O4/c1-33(2,3)17-18-37-32(44)34(21-25-9-4-5-10-26(25)22-38-41-35)30(29-12-7-6-11-27(29)23-39-42-36)46-31(40-34)24-13-15-28(16-14-24)45-20-8-19-43/h4-7,9-16,30,43H,8,17-23H2,1-3H3,(H,37,44)/t30-,34-/m1/s1
• InChIKey: MYDQKLJCUPNWBY-KAODMTDESA-N
• XLogP: 7.12
• TPSA: 177.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	7.12
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 (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23778337) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

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

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

The InChIKey is MYDQKLJCUPNWBY-KAODMTDESA-N. The full InChI is InChI=1S/C34H40N8O4/c1-33(2,3)17-18-37-32(44)34(21-25-9-4-5-10-26(25)22-38-41-35)30(29-12-7-6-11-27(29)23-39-42-36)46-31(40-34)24-13-15-28(16-14-24)45-20-8-19-43/h4-7,9-16,30,43H,8,17-23H2,1-3H3,(H,37,44)/t30-,34-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 624.75 g/mol, XLogP of 7.12, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).