(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide

C30H32BrN3O4 — CID 23748206

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

(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748206) has the molecular formula C30H32BrN3O4 and a molecular weight of 578.51 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748206
• Molecular Formula: C30H32BrN3O4
• Molecular Weight: 578.51 g/mol
• Exact Mass: 577.16
• IUPAC Name: (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NN1CCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C30H32BrN3O4/c31-25-13-9-23(10-14-25)27-30(21-22-7-2-1-3-8-22,29(36)33-34-17-4-5-18-34)32-28(38-27)24-11-15-26(16-12-24)37-20-6-19-35/h1-3,7-16,27,35H,4-6,17-21H2,(H,33,36)/t27-,30-/m0/s1
• InChIKey: HNCOXSJSIBEDPT-FIBWVYCGSA-N
• XLogP: 4.84
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	4.84
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 (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide (CID 23748206) is (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide is O=C(NN1CCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is HNCOXSJSIBEDPT-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H32BrN3O4/c31-25-13-9-23(10-14-25)27-30(21-22-7-2-1-3-8-22,29(36)33-34-17-4-5-18-34)32-28(38-27)24-11-15-26(16-12-24)37-20-6-19-35/h1-3,7-16,27,35H,4-6,17-21H2,(H,33,36)/t27-,30-/m0/s1.

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

(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 578.51 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).