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

C34H30BrCl2N5O4 — CID 23975397

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975397) has the molecular formula C34H30BrCl2N5O4 and a molecular weight of 723.46 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23975397
• Molecular Formula: C34H30BrCl2N5O4
• Molecular Weight: 723.46 g/mol
• Exact Mass: 721.09
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H30BrCl2N5O4/c35-28-8-3-1-6-24(28)21-34(33(44)39-17-16-22-10-13-25(36)20-29(22)37)31(27-7-2-4-9-30(27)41-42-38)46-32(40-34)23-11-14-26(15-12-23)45-19-5-18-43/h1-4,6-15,20,31,43H,5,16-19,21H2,(H,39,44)/t31-,34-/m1/s1
• InChIKey: RTTUIMANKRKYHR-QIKUIUABSA-N
• XLogP: 8.32
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.46
LogP ≤ 5	8.32
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)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23975397) is (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCCc1ccc(Cl)cc1Cl.

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

The InChIKey is RTTUIMANKRKYHR-QIKUIUABSA-N. The full InChI is InChI=1S/C34H30BrCl2N5O4/c35-28-8-3-1-6-24(28)21-34(33(44)39-17-16-22-10-13-25(36)20-29(22)37)31(27-7-2-4-9-30(27)41-42-38)46-32(40-34)23-11-14-26(15-12-23)45-19-5-18-43/h1-4,6-15,20,31,43H,5,16-19,21H2,(H,39,44)/t31-,34-/m1/s1.

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 723.46 g/mol, XLogP of 8.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).