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

C28H29N9O4 — CID 23919828

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919828) has the molecular formula C28H29N9O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919828
• Molecular Formula: C28H29N9O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CNNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C28H29N9O4/c1-31-35-27(39)28(17-20-7-2-3-8-21(20)18-32-36-29)25(23-9-4-5-10-24(23)34-37-30)41-26(33-28)19-11-13-22(14-12-19)40-16-6-15-38/h2-5,7-14,25,31,38H,6,15-18H2,1H3,(H,35,39)/t25-,28-/m0/s1
• InChIKey: BVPRCGVFWSKGQB-LSYYVWMOSA-N
• XLogP: 4.95
• TPSA: 189.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.95
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)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (CID 23919828) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is CNNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])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)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is BVPRCGVFWSKGQB-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H29N9O4/c1-31-35-27(39)28(17-20-7-2-3-8-21(20)18-32-36-29)25(23-9-4-5-10-24(23)34-37-30)41-26(33-28)19-11-13-22(14-12-19)40-16-6-15-38/h2-5,7-14,25,31,38H,6,15-18H2,1H3,(H,35,39)/t25-,28-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 555.60 g/mol, XLogP of 4.95, 13 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)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).