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

C31H34BrN5O6 — CID 23778332

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778332) has the molecular formula C31H34BrN5O6 and a molecular weight of 652.55 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778332
• Molecular Formula: C31H34BrN5O6
• Molecular Weight: 652.55 g/mol
• Exact Mass: 651.17
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COC(CNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1)OC
• InChI: InChI=1S/C31H34BrN5O6/c1-40-27(41-2)20-34-30(39)31(18-23-6-3-4-7-24(23)19-35-37-33)28(21-8-12-25(32)13-9-21)43-29(36-31)22-10-14-26(15-11-22)42-17-5-16-38/h3-4,6-15,27-28,38H,5,16-20H2,1-2H3,(H,34,39)/t28-,31-/m1/s1
• InChIKey: DILLYEVIMURENS-GRKNLSHJSA-N
• XLogP: 5.26
• TPSA: 147.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.55
LogP ≤ 5	5.26
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23778332) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is COC(CNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1)OC.

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

The InChIKey is DILLYEVIMURENS-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H34BrN5O6/c1-40-27(41-2)20-34-30(39)31(18-23-6-3-4-7-24(23)19-35-37-33)28(21-8-12-25(32)13-9-21)43-29(36-31)22-10-14-26(15-11-22)42-17-5-16-38/h3-4,6-15,27-28,38H,5,16-20H2,1-2H3,(H,34,39)/t28-,31-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 652.55 g/mol, XLogP of 5.26, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).