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

C33H38BrN5O5 — CID 23806536

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806536) has the molecular formula C33H38BrN5O5 and a molecular weight of 664.60 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23806536
• Molecular Formula: C33H38BrN5O5
• Molecular Weight: 664.60 g/mol
• Exact Mass: 663.21
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: CC(C)OCCCNC(=O)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C33H38BrN5O5/c1-23(2)42-19-5-17-36-32(41)33(21-24-9-13-27(34)14-10-24)30(29-8-4-3-7-26(29)22-37-39-35)44-31(38-33)25-11-15-28(16-12-25)43-20-6-18-40/h3-4,7-16,23,30,40H,5-6,17-22H2,1-2H3,(H,36,41)/t30-,33-/m1/s1
• InChIKey: VPOMPCSQWURIKY-LXANVCGNSA-N
• XLogP: 6.45
• TPSA: 138.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.60
LogP ≤ 5	6.45
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)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (CID 23806536) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide is CC(C)OCCCNC(=O)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-].

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

The InChIKey is VPOMPCSQWURIKY-LXANVCGNSA-N. The full InChI is InChI=1S/C33H38BrN5O5/c1-23(2)42-19-5-17-36-32(41)33(21-24-9-13-27(34)14-10-24)30(29-8-4-3-7-26(29)22-37-39-35)44-31(38-33)25-11-15-28(16-12-25)43-20-6-18-40/h3-4,7-16,23,30,40H,5-6,17-22H2,1-2H3,(H,36,41)/t30-,33-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 664.60 g/mol, XLogP of 6.45, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).