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

C35H33N9O6 — CID 23806988

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806988) has the molecular formula C35H33N9O6 and a molecular weight of 675.71 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806988
• Molecular Formula: C35H33N9O6
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.26
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCc2ccc3c(c2)OCO3)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C35H33N9O6/c36-43-39-21-26-7-2-1-6-25(26)19-35(34(46)42-38-20-23-10-15-30-31(18-23)49-22-48-30)32(28-8-3-4-9-29(28)41-44-37)50-33(40-35)24-11-13-27(14-12-24)47-17-5-16-45/h1-4,6-15,18,32,38,45H,5,16-17,19-22H2,(H,42,46)/t32-,35-/m0/s1
• InChIKey: WOMOPQFNFXMBQG-SHUZPENHSA-N
• XLogP: 6.25
• TPSA: 208.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806988) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-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-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCc2ccc3c(c2)OCO3)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is WOMOPQFNFXMBQG-SHUZPENHSA-N. The full InChI is InChI=1S/C35H33N9O6/c36-43-39-21-26-7-2-1-6-25(26)19-35(34(46)42-38-20-23-10-15-30-31(18-23)49-22-48-30)32(28-8-3-4-9-29(28)41-44-37)50-33(40-35)24-11-13-27(14-12-24)47-17-5-16-45/h1-4,6-15,18,32,38,45H,5,16-17,19-22H2,(H,42,46)/t32-,35-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 675.71 g/mol, XLogP of 6.25, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).