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

C30H33BrN2O5 — CID 23892112

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

(4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23892112) has the molecular formula C30H33BrN2O5 and a molecular weight of 581.51 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23892112
• Molecular Formula: C30H33BrN2O5
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.16
• IUPAC Name: (4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C30H33BrN2O5/c1-36-19-7-17-32-29(35)30(21-22-9-3-2-4-10-22)27(25-11-5-6-12-26(25)31)38-28(33-30)23-13-15-24(16-14-23)37-20-8-18-34/h2-6,9-16,27,34H,7-8,17-21H2,1H3,(H,32,35)/t27-,30-/m1/s1
• InChIKey: JNSRXYJWINEQHO-POURPWNDSA-N
• XLogP: 4.86
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide (CID 23892112) is (4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide is COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is JNSRXYJWINEQHO-POURPWNDSA-N. The full InChI is InChI=1S/C30H33BrN2O5/c1-36-19-7-17-32-29(35)30(21-22-9-3-2-4-10-22)27(25-11-5-6-12-26(25)31)38-28(33-30)23-13-15-24(16-14-23)37-20-8-18-34/h2-6,9-16,27,34H,7-8,17-21H2,1H3,(H,32,35)/t27-,30-/m1/s1.

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

(4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 581.51 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23892112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).