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

C33H39N5O6 — CID 23864392

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

(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864392) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864392
• Molecular Formula: C33H39N5O6
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.29
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NCCCOC(C)C)c1
• InChI: InChI=1S/C33H39N5O6/c1-23(2)42-19-7-17-35-32(40)33(22-26-9-4-5-12-29(26)37-38-34)30(25-10-6-11-28(21-25)41-3)44-31(36-33)24-13-15-27(16-14-24)43-20-8-18-39/h4-6,9-16,21,23,30,39H,7-8,17-20,22H2,1-3H3,(H,35,40)/t30-,33-/m1/s1
• InChIKey: PEHMMNTVKXUWLS-LXANVCGNSA-N
• XLogP: 5.83
• TPSA: 147.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.83
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (CID 23864392) is (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide.

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

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

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

The InChIKey is PEHMMNTVKXUWLS-LXANVCGNSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-23(2)42-19-7-17-35-32(40)33(22-26-9-4-5-12-29(26)37-38-34)30(25-10-6-11-28(21-25)41-3)44-31(36-33)24-13-15-27(16-14-24)43-20-8-18-39/h4-6,9-16,21,23,30,39H,7-8,17-20,22H2,1-3H3,(H,35,40)/t30-,33-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 5.83, 16 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]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).