(4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

C30H31N5O4 — CID 23863524

About (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23863524) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23863524
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C30H31N5O4/c1-2-17-32-29(37)30(20-22-9-4-3-5-10-22)27(26-12-7-6-11-24(26)21-33-35-31)39-28(34-30)23-13-15-25(16-14-23)38-19-8-18-36/h2-7,9-16,27,36H,1,8,17-21H2,(H,32,37)/t27-,30-/m1/s1
• InChIKey: YLANKXPLVGQBJN-POURPWNDSA-N
• XLogP: 5.06
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.06
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23863524) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-].

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

The InChIKey is YLANKXPLVGQBJN-POURPWNDSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-2-17-32-29(37)30(20-22-9-4-3-5-10-22)27(26-12-7-6-11-24(26)21-33-35-31)39-28(34-30)23-13-15-25(16-14-23)38-19-8-18-36/h2-7,9-16,27,36H,1,8,17-21H2,(H,32,37)/t27-,30-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 5.06, 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-(azidomethyl)phenyl]-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23863524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).