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

C33H37BrN6O5 — CID 23947160

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947160) has the molecular formula C33H37BrN6O5 and a molecular weight of 677.60 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947160
• Molecular Formula: C33H37BrN6O5
• Molecular Weight: 677.60 g/mol
• Exact Mass: 676.20
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNC2CCC(O)CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C33H37BrN6O5/c34-29-9-4-3-8-28(29)30-33(20-23-6-1-2-7-24(23)21-36-40-35,32(43)39-38-25-12-14-26(42)15-13-25)37-31(45-30)22-10-16-27(17-11-22)44-19-5-18-41/h1-4,6-11,16-17,25-26,30,38,41-42H,5,12-15,18-21H2,(H,39,43)/t25?,26?,30-,33-/m0/s1
• InChIKey: BMSZAOSXWNSFLK-ZEPCRGDTSA-N
• XLogP: 5.44
• TPSA: 161.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	5.44
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)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947160) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-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-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNC2CCC(O)CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is BMSZAOSXWNSFLK-ZEPCRGDTSA-N. The full InChI is InChI=1S/C33H37BrN6O5/c34-29-9-4-3-8-28(29)30-33(20-23-6-1-2-7-24(23)21-36-40-35,32(43)39-38-25-12-14-26(42)15-13-25)37-31(45-30)22-10-16-27(17-11-22)44-19-5-18-41/h1-4,6-11,16-17,25-26,30,38,41-42H,5,12-15,18-21H2,(H,39,43)/t25?,26?,30-,33-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 677.60 g/mol, XLogP of 5.44, 13 rotatable bonds, 4 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-bromophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).