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

C32H37Br2N3O4 — CID 23835076

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

(4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835076) has the molecular formula C32H37Br2N3O4 and a molecular weight of 687.47 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835076
• Molecular Formula: C32H37Br2N3O4
• Molecular Weight: 687.47 g/mol
• Exact Mass: 685.12
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)(C)CCNNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C32H37Br2N3O4/c1-31(2,3)17-18-35-37-30(39)32(21-23-9-4-6-11-26(23)33)28(25-10-5-7-12-27(25)34)41-29(36-32)22-13-15-24(16-14-22)40-20-8-19-38/h4-7,9-16,28,35,38H,8,17-21H2,1-3H3,(H,37,39)/t28-,32-/m0/s1
• InChIKey: RCVHHASVQCUXBZ-IUDBTDONSA-N
• XLogP: 6.53
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.47
LogP ≤ 5	6.53
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-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23835076) is (4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is CC(C)(C)CCNNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is RCVHHASVQCUXBZ-IUDBTDONSA-N. The full InChI is InChI=1S/C32H37Br2N3O4/c1-31(2,3)17-18-35-37-30(39)32(21-23-9-4-6-11-26(23)33)28(25-10-5-7-12-27(25)34)41-29(36-32)22-13-15-24(16-14-22)40-20-8-19-38/h4-7,9-16,28,35,38H,8,17-21H2,1-3H3,(H,37,39)/t28-,32-/m0/s1.

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

(4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 687.47 g/mol, XLogP of 6.53, 12 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-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).