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

C33H38N6O5 — CID 23748125

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748125) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748125
• Molecular Formula: C33H38N6O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)NNC1CCC(O)CC1
• InChI: InChI=1S/C33H38N6O5/c34-39-35-22-25-9-4-5-10-29(25)30-33(21-23-7-2-1-3-8-23,32(42)38-37-26-13-15-27(41)16-14-26)36-31(44-30)24-11-17-28(18-12-24)43-20-6-19-40/h1-5,7-12,17-18,26-27,30,37,40-41H,6,13-16,19-22H2,(H,38,42)/t26?,27?,30-,33-/m0/s1
• InChIKey: VYPZSOWGYSQCMV-IBDOERJYSA-N
• XLogP: 4.68
• TPSA: 161.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23748125) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)NNC1CCC(O)CC1.

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

The InChIKey is VYPZSOWGYSQCMV-IBDOERJYSA-N. The full InChI is InChI=1S/C33H38N6O5/c34-39-35-22-25-9-4-5-10-29(25)30-33(21-23-7-2-1-3-8-23,32(42)38-37-26-13-15-27(41)16-14-26)36-31(44-30)24-11-17-28(18-12-24)43-20-6-19-40/h1-5,7-12,17-18,26-27,30,37,40-41H,6,13-16,19-22H2,(H,38,42)/t26?,27?,30-,33-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 598.70 g/mol, XLogP of 4.68, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).