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

C34H39N9O4 — CID 23919197

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919197) has the molecular formula C34H39N9O4 and a molecular weight of 637.75 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(cyclohexylmethyl)-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'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919197
• Molecular Formula: C34H39N9O4
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.31
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCC2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C34H39N9O4/c35-42-38-23-27-12-5-4-11-26(27)21-34(33(45)41-37-22-24-9-2-1-3-10-24)31(29-13-6-7-14-30(29)40-43-36)47-32(39-34)25-15-17-28(18-16-25)46-20-8-19-44/h4-7,11-18,24,31,37,44H,1-3,8-10,19-23H2,(H,41,45)/t31-,34-/m0/s1
• InChIKey: XEMYIODYARAFOE-VBTAUBHQSA-N
• XLogP: 6.90
• TPSA: 189.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
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)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(cyclohexylmethyl)-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'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919197) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(cyclohexylmethyl)-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'-(cyclohexylmethyl)-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'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCC2CCCCC2)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'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is XEMYIODYARAFOE-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H39N9O4/c35-42-38-23-27-12-5-4-11-26(27)21-34(33(45)41-37-22-24-9-2-1-3-10-24)31(29-13-6-7-14-30(29)40-43-36)47-32(39-34)25-15-17-28(18-16-25)46-20-8-19-44/h4-7,11-18,24,31,37,44H,1-3,8-10,19-23H2,(H,41,45)/t31-,34-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 637.75 g/mol, XLogP of 6.90, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).