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

C30H32BrN5O4 — CID 23749121

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749121) has the molecular formula C30H32BrN5O4 and a molecular weight of 606.52 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23749121
• Molecular Formula: C30H32BrN5O4
• Molecular Weight: 606.52 g/mol
• Exact Mass: 605.16
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1CN=[N+]=[N-])C(=O)NCCc1ccc(Br)cc1
• InChI: InChI=1S/C30H32BrN5O4/c1-21-30(19-24-5-2-3-6-25(24)20-34-36-32,29(38)33-16-15-22-7-11-26(31)12-8-22)35-28(40-21)23-9-13-27(14-10-23)39-18-4-17-37/h2-3,5-14,21,37H,4,15-20H2,1H3,(H,33,38)/t21-,30-/m1/s1
• InChIKey: LDNJUQJOTOXFLT-IIMAJNMQSA-N
• XLogP: 5.53
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23749121) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1CN=[N+]=[N-])C(=O)NCCc1ccc(Br)cc1.

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

The InChIKey is LDNJUQJOTOXFLT-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H32BrN5O4/c1-21-30(19-24-5-2-3-6-25(24)20-34-36-32,29(38)33-16-15-22-7-11-26(31)12-8-22)35-28(40-21)23-9-13-27(14-10-23)39-18-4-17-37/h2-3,5-14,21,37H,4,15-20H2,1H3,(H,33,38)/t21-,30-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 606.52 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).