(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

C32H29BrN2O5 — CID 23947820

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947820) has the molecular formula C32H29BrN2O5 and a molecular weight of 601.50 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947820
• Molecular Formula: C32H29BrN2O5
• Molecular Weight: 601.50 g/mol
• Exact Mass: 600.13
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NO)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H29BrN2O5/c33-27-15-7-22(8-16-27)21-32(31(37)35-38)29(25-11-9-24(10-12-25)23-5-2-1-3-6-23)40-30(34-32)26-13-17-28(18-14-26)39-20-4-19-36/h1-3,5-18,29,36,38H,4,19-21H2,(H,35,37)/t29-,32-/m0/s1
• InChIKey: JZHRUFWOBIYPAB-NYDCQLBNSA-N
• XLogP: 5.88
• TPSA: 100.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23947820) is (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is O=C(NO)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is JZHRUFWOBIYPAB-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H29BrN2O5/c33-27-15-7-22(8-16-27)21-32(31(37)35-38)29(25-11-9-24(10-12-25)23-5-2-1-3-6-23)40-30(34-32)26-13-17-28(18-14-26)39-20-4-19-36/h1-3,5-18,29,36,38H,4,19-21H2,(H,35,37)/t29-,32-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 601.50 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).