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

C30H33N5O6 — CID 23748327

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748327) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748327
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1)C(=O)NC(CO)CO
• InChI: InChI=1S/C30H33N5O6/c31-35-32-18-23-9-4-5-10-26(23)27-30(17-21-7-2-1-3-8-21,29(39)33-24(19-37)20-38)34-28(41-27)22-11-13-25(14-12-22)40-16-6-15-36/h1-5,7-14,24,27,36-38H,6,15-20H2,(H,33,39)/t27-,30-/m1/s1
• InChIKey: BPVGSVNLQVVAIQ-POURPWNDSA-N
• XLogP: 3.23
• TPSA: 169.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
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)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23748327) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1)C(=O)NC(CO)CO.

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

The InChIKey is BPVGSVNLQVVAIQ-POURPWNDSA-N. The full InChI is InChI=1S/C30H33N5O6/c31-35-32-18-23-9-4-5-10-26(23)27-30(17-21-7-2-1-3-8-21,29(39)33-24(19-37)20-38)34-28(41-27)22-11-13-25(14-12-22)40-16-6-15-36/h1-5,7-14,24,27,36-38H,6,15-20H2,(H,33,39)/t27-,30-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 3.23, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-benzyl-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).