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

C30H32BrN5O6 — CID 23806581

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806581) has the molecular formula C30H32BrN5O6 and a molecular weight of 638.52 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)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-azidophenyl)methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23806581
• Molecular Formula: C30H32BrN5O6
• Molecular Weight: 638.52 g/mol
• Exact Mass: 637.15
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)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(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1)OC
• InChI: InChI=1S/C30H32BrN5O6/c1-39-26(40-2)19-33-29(38)30(18-22-6-3-4-7-25(22)35-36-32)27(20-8-12-23(31)13-9-20)42-28(34-30)21-10-14-24(15-11-21)41-17-5-16-37/h3-4,6-15,26-27,37H,5,16-19H2,1-2H3,(H,33,38)/t27-,30-/m1/s1
• InChIKey: YCFUYOJPBWAWND-POURPWNDSA-N
• XLogP: 5.39
• TPSA: 147.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.52
LogP ≤ 5	5.39
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-azidophenyl)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-azidophenyl)methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23806581) is (4R,5R)-4-[(2-azidophenyl)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-azidophenyl)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-azidophenyl)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(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1)OC.

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

The InChIKey is YCFUYOJPBWAWND-POURPWNDSA-N. The full InChI is InChI=1S/C30H32BrN5O6/c1-39-26(40-2)19-33-29(38)30(18-22-6-3-4-7-25(22)35-36-32)27(20-8-12-23(31)13-9-20)42-28(34-30)21-10-14-24(15-11-21)41-17-5-16-37/h3-4,6-15,26-27,37H,5,16-19H2,1-2H3,(H,33,38)/t27-,30-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 638.52 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).