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

C37H40N6O8S — CID 23807024

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23807024) has the molecular formula C37H40N6O8S and a molecular weight of 728.83 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23807024
• Molecular Formula: C37H40N6O8S
• Molecular Weight: 728.83 g/mol
• Exact Mass: 728.26
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccc(CNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])cc1OC
• InChI: InChI=1S/C37H40N6O8S/c1-48-32-18-13-26(23-33(32)49-2)24-39-42-36(45)37(19-22-52(46,47)30-10-4-3-5-11-30)34(31-12-7-6-9-28(31)25-40-43-38)51-35(41-37)27-14-16-29(17-15-27)50-21-8-20-44/h3-7,9-18,23,34,39,44H,8,19-22,24-25H2,1-2H3,(H,42,45)/t34-,37-/m0/s1
• InChIKey: RGIDWCGLQOYRQY-UNVMMQEESA-N
• XLogP: 5.22
• TPSA: 193.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.83
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23807024) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is COc1ccc(CNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])cc1OC.

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

The InChIKey is RGIDWCGLQOYRQY-UNVMMQEESA-N. The full InChI is InChI=1S/C37H40N6O8S/c1-48-32-18-13-26(23-33(32)49-2)24-39-42-36(45)37(19-22-52(46,47)30-10-4-3-5-11-30)34(31-12-7-6-9-28(31)25-40-43-38)51-35(41-37)27-14-16-29(17-15-27)50-21-8-20-44/h3-7,9-18,23,34,39,44H,8,19-22,24-25H2,1-2H3,(H,42,45)/t34-,37-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 728.83 g/mol, XLogP of 5.22, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23807024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).