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

C35H35Br2N3O5 — CID 23807051

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

(4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23807051) has the molecular formula C35H35Br2N3O5 and a molecular weight of 737.49 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23807051
• Molecular Formula: C35H35Br2N3O5
• Molecular Weight: 737.49 g/mol
• Exact Mass: 735.09
• IUPAC Name: (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccccc1CCNNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C35H35Br2N3O5/c1-43-31-10-5-3-7-24(31)19-20-38-40-34(42)35(23-27-8-2-4-9-30(27)37)32(25-11-15-28(36)16-12-25)45-33(39-35)26-13-17-29(18-14-26)44-22-6-21-41/h2-5,7-18,32,38,41H,6,19-23H2,1H3,(H,40,42)/t32-,35-/m0/s1
• InChIKey: BWNITWVTVPMMKK-SHUZPENHSA-N
• XLogP: 6.34
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.49
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23807051) is (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is COc1ccccc1CCNNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is BWNITWVTVPMMKK-SHUZPENHSA-N. The full InChI is InChI=1S/C35H35Br2N3O5/c1-43-31-10-5-3-7-24(31)19-20-38-40-34(42)35(23-27-8-2-4-9-30(27)37)32(25-11-15-28(36)16-12-25)45-33(39-35)26-13-17-29(18-14-26)44-22-6-21-41/h2-5,7-18,32,38,41H,6,19-23H2,1H3,(H,40,42)/t32-,35-/m0/s1.

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

(4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 737.49 g/mol, XLogP of 6.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23807051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).