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

C38H42N6O8S — CID 23947754

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947754) has the molecular formula C38H42N6O8S and a molecular weight of 742.86 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2,5-dimethoxyphenyl)ethyl]-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'-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947754
• Molecular Formula: C38H42N6O8S
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.28
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccc(OC)c(CCNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])c1
• InChI: InChI=1S/C38H42N6O8S/c1-49-31-17-18-34(50-2)28(25-31)19-21-40-43-37(46)38(20-24-53(47,48)32-10-4-3-5-11-32)35(33-12-7-6-9-29(33)26-41-44-39)52-36(42-38)27-13-15-30(16-14-27)51-23-8-22-45/h3-7,9-18,25,35,40,45H,8,19-24,26H2,1-2H3,(H,43,46)/t35-,38-/m0/s1
• InChIKey: DGWFSGVTEMQHLS-LFGICVIVSA-N
• XLogP: 5.26
• TPSA: 193.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	5.26
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'-[2-(2,5-dimethoxyphenyl)ethyl]-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'-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947754) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2,5-dimethoxyphenyl)ethyl]-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'-[2-(2,5-dimethoxyphenyl)ethyl]-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'-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is COc1ccc(OC)c(CCNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])c1.

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

The InChIKey is DGWFSGVTEMQHLS-LFGICVIVSA-N. The full InChI is InChI=1S/C38H42N6O8S/c1-49-31-17-18-34(50-2)28(25-31)19-21-40-43-37(46)38(20-24-53(47,48)32-10-4-3-5-11-32)35(33-12-7-6-9-29(33)26-41-44-39)52-36(42-38)27-13-15-30(16-14-27)51-23-8-22-45/h3-7,9-18,25,35,40,45H,8,19-24,26H2,1-2H3,(H,43,46)/t35-,38-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 742.86 g/mol, XLogP of 5.26, 19 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'-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).