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

C36H37BrN6O6 — CID 23777931

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777931) has the molecular formula C36H37BrN6O6 and a molecular weight of 729.63 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777931
• Molecular Formula: C36H37BrN6O6
• Molecular Weight: 729.63 g/mol
• Exact Mass: 728.20
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Br)cc2)cc(OC)c1
• InChI: InChI=1S/C36H37BrN6O6/c1-46-31-18-24(19-32(20-31)47-2)22-39-42-35(45)36(21-27-6-3-4-7-28(27)23-40-43-38)33(25-8-12-29(37)13-9-25)49-34(41-36)26-10-14-30(15-11-26)48-17-5-16-44/h3-4,6-15,18-20,33,39,44H,5,16-17,21-23H2,1-2H3,(H,42,45)/t33-,36-/m0/s1
• InChIKey: AXUUXRBVQREFPX-JUKUECOXSA-N
• XLogP: 6.36
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777931) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Br)cc2)cc(OC)c1.

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

The InChIKey is AXUUXRBVQREFPX-JUKUECOXSA-N. The full InChI is InChI=1S/C36H37BrN6O6/c1-46-31-18-24(19-32(20-31)47-2)22-39-42-35(45)36(21-27-6-3-4-7-28(27)23-40-43-38)33(25-8-12-29(37)13-9-25)49-34(41-36)26-10-14-30(15-11-26)48-17-5-16-44/h3-4,6-15,18-20,33,39,44H,5,16-17,21-23H2,1-2H3,(H,42,45)/t33-,36-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 729.63 g/mol, XLogP of 6.36, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).