(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide

C35H35Br2N3O4 — CID 23919818

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

(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919818) has the molecular formula C35H35Br2N3O4 and a molecular weight of 721.49 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919818
• Molecular Formula: C35H35Br2N3O4
• Molecular Weight: 721.49 g/mol
• Exact Mass: 719.10
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCCc1ccccc1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C35H35Br2N3O4/c36-28-17-13-26(14-18-28)24-35(34(42)40-38-21-6-10-25-8-2-1-3-9-25)32(30-11-4-5-12-31(30)37)44-33(39-35)27-15-19-29(20-16-27)43-23-7-22-41/h1-5,8-9,11-20,32,38,41H,6-7,10,21-24H2,(H,40,42)/t32-,35-/m0/s1
• InChIKey: BYLMXOYUGHBKHF-SHUZPENHSA-N
• XLogP: 6.73
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.49
LogP ≤ 5	6.73
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23919818) is (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCCc1ccccc1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is BYLMXOYUGHBKHF-SHUZPENHSA-N. The full InChI is InChI=1S/C35H35Br2N3O4/c36-28-17-13-26(14-18-28)24-35(34(42)40-38-21-6-10-25-8-2-1-3-9-25)32(30-11-4-5-12-31(30)37)44-33(39-35)27-15-19-29(20-16-27)43-23-7-22-41/h1-5,8-9,11-20,32,38,41H,6-7,10,21-24H2,(H,40,42)/t32-,35-/m0/s1.

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

(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 721.49 g/mol, XLogP of 6.73, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).