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

C34H31Cl2N5O5 — CID 23806615

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

(4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806615) has the molecular formula C34H31Cl2N5O5 and a molecular weight of 660.56 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23806615
• Molecular Formula: C34H31Cl2N5O5
• Molecular Weight: 660.56 g/mol
• Exact Mass: 659.17
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NCc2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C34H31Cl2N5O5/c1-44-27-8-4-7-24(19-27)31-34(20-25-6-2-3-9-30(25)40-41-37,33(43)38-21-22-10-15-28(35)29(36)18-22)39-32(46-31)23-11-13-26(14-12-23)45-17-5-16-42/h2-4,6-15,18-19,31,42H,5,16-17,20-21H2,1H3,(H,38,43)/t31-,34-/m1/s1
• InChIKey: KFMIGIDSQSLXNB-QIKUIUABSA-N
• XLogP: 7.52
• TPSA: 138.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.56
LogP ≤ 5	7.52
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)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23806615) is (4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NCc2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is KFMIGIDSQSLXNB-QIKUIUABSA-N. The full InChI is InChI=1S/C34H31Cl2N5O5/c1-44-27-8-4-7-24(19-27)31-34(20-25-6-2-3-9-30(25)40-41-37,33(43)38-21-22-10-15-28(35)29(36)18-22)39-32(46-31)23-11-13-26(14-12-23)45-17-5-16-42/h2-4,6-15,18-19,31,42H,5,16-17,20-21H2,1H3,(H,38,43)/t31-,34-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 660.56 g/mol, XLogP of 7.52, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).