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

C30H33BrN2O4 — CID 23835832

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835832) has the molecular formula C30H33BrN2O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835832
• Molecular Formula: C30H33BrN2O4
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.16
• IUPAC Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H33BrN2O4/c1-22-30(21-24-10-14-26(31)15-11-24,29(35)32-18-5-9-23-7-3-2-4-8-23)33-28(37-22)25-12-16-27(17-13-25)36-20-6-19-34/h2-4,7-8,10-17,22,34H,5-6,9,18-21H2,1H3,(H,32,35)/t22-,30-/m1/s1
• InChIKey: INVUGAIGPZXJHM-YKGWIAGDSA-N
• XLogP: 5.11
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (CID 23835832) is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)NCCCc1ccccc1.

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

The InChIKey is INVUGAIGPZXJHM-YKGWIAGDSA-N. The full InChI is InChI=1S/C30H33BrN2O4/c1-22-30(21-24-10-14-26(31)15-11-24,29(35)32-18-5-9-23-7-3-2-4-8-23)33-28(37-22)25-12-16-27(17-13-25)36-20-6-19-34/h2-4,7-8,10-17,22,34H,5-6,9,18-21H2,1H3,(H,32,35)/t22-,30-/m1/s1.

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).