(4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C35H32BrN5O6 — CID 23807345

About (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23807345) has the molecular formula C35H32BrN5O6 and a molecular weight of 698.57 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23807345
• Molecular Formula: C35H32BrN5O6
• Molecular Weight: 698.57 g/mol
• Exact Mass: 697.15
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H32BrN5O6/c36-27-11-6-23(7-12-27)19-35(34(43)38-20-24-8-15-30-31(18-24)46-22-45-30)32(29-5-2-1-4-26(29)21-39-41-37)47-33(40-35)25-9-13-28(14-10-25)44-17-3-16-42/h1-2,4-15,18,32,42H,3,16-17,19-22H2,(H,38,43)/t32-,35-/m1/s1
• InChIKey: GBAWZZHMYFDVOP-FHPVIJFVSA-N
• XLogP: 6.57
• TPSA: 147.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.57
LogP ≤ 5	6.57
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)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23807345) is (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2.

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

The InChIKey is GBAWZZHMYFDVOP-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H32BrN5O6/c36-27-11-6-23(7-12-27)19-35(34(43)38-20-24-8-15-30-31(18-24)46-22-45-30)32(29-5-2-1-4-26(29)21-39-41-37)47-33(40-35)25-9-13-28(14-10-25)44-17-3-16-42/h1-2,4-15,18,32,42H,3,16-17,19-22H2,(H,38,43)/t32-,35-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 698.57 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23807345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).