(4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C31H35BrN6O4 — CID 23976042

About (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976042) has the molecular formula C31H35BrN6O4 and a molecular weight of 635.56 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976042
• Molecular Formula: C31H35BrN6O4
• Molecular Weight: 635.56 g/mol
• Exact Mass: 634.19
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: CN(C)CCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C31H35BrN6O4/c1-38(2)18-7-17-34-30(40)31(21-23-9-3-6-12-27(23)36-37-33)28(25-10-4-5-11-26(25)32)42-29(35-31)22-13-15-24(16-14-22)41-20-8-19-39/h3-6,9-16,28,39H,7-8,17-21H2,1-2H3,(H,34,40)/t28-,31-/m1/s1
• InChIKey: LNNLSMJGZZAPJL-GRKNLSHJSA-N
• XLogP: 5.72
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.56
LogP ≤ 5	5.72
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)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23976042) is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is CN(C)CCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is LNNLSMJGZZAPJL-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H35BrN6O4/c1-38(2)18-7-17-34-30(40)31(21-23-9-3-6-12-27(23)36-37-33)28(25-10-4-5-11-26(25)32)42-29(35-31)22-13-15-24(16-14-22)41-20-8-19-39/h3-6,9-16,28,39H,7-8,17-21H2,1-2H3,(H,34,40)/t28-,31-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 635.56 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).