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

C33H36BrN5O5 — CID 23777395

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777395) has the molecular formula C33H36BrN5O5 and a molecular weight of 662.59 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777395
• Molecular Formula: C33H36BrN5O5
• Molecular Weight: 662.59 g/mol
• Exact Mass: 661.19
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C33H36BrN5O5/c34-27-11-4-2-9-24(27)21-33(31(41)36-22-32(42)17-6-1-7-18-32)29(26-10-3-5-12-28(26)38-39-35)44-30(37-33)23-13-15-25(16-14-23)43-20-8-19-40/h2-5,9-16,29,40,42H,1,6-8,17-22H2,(H,36,41)/t29-,33-/m1/s1
• InChIKey: DVHVEZPPHVFHMS-CYTLCNBWSA-N
• XLogP: 6.46
• TPSA: 149.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.59
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
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-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23777395) is (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCC1(O)CCCCC1.

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

The InChIKey is DVHVEZPPHVFHMS-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H36BrN5O5/c34-27-11-4-2-9-24(27)21-33(31(41)36-22-32(42)17-6-1-7-18-32)29(26-10-3-5-12-28(26)38-39-35)44-30(37-33)23-13-15-25(16-14-23)43-20-8-19-40/h2-5,9-16,29,40,42H,1,6-8,17-22H2,(H,36,41)/t29-,33-/m1/s1.

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 662.59 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).