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

C30H33Br2N3O6 — CID 23947765

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

(4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947765) has the molecular formula C30H33Br2N3O6 and a molecular weight of 691.42 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947765
• Molecular Formula: C30H33Br2N3O6
• Molecular Weight: 691.42 g/mol
• Exact Mass: 689.07
• IUPAC Name: (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COC(CNNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1)OC
• InChI: InChI=1S/C30H33Br2N3O6/c1-38-26(39-2)19-33-35-29(37)30(18-22-6-3-4-7-25(22)32)27(20-8-12-23(31)13-9-20)41-28(34-30)21-10-14-24(15-11-21)40-17-5-16-36/h3-4,6-15,26-27,33,36H,5,16-19H2,1-2H3,(H,35,37)/t27-,30-/m0/s1
• InChIKey: NSPWAIVJMXJVDV-FIBWVYCGSA-N
• XLogP: 4.71
• TPSA: 110.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.42
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947765) is (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

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

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

The InChIKey is NSPWAIVJMXJVDV-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H33Br2N3O6/c1-38-26(39-2)19-33-35-29(37)30(18-22-6-3-4-7-25(22)32)27(20-8-12-23(31)13-9-20)41-28(34-30)21-10-14-24(15-11-21)40-17-5-16-36/h3-4,6-15,26-27,33,36H,5,16-19H2,1-2H3,(H,35,37)/t27-,30-/m0/s1.

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

(4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 691.42 g/mol, XLogP of 4.71, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).