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

C35H33BrF2N6O4 — CID 23806977

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806977) has the molecular formula C35H33BrF2N6O4 and a molecular weight of 719.59 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806977
• Molecular Formula: C35H33BrF2N6O4
• Molecular Weight: 719.59 g/mol
• Exact Mass: 718.17
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C35H33BrF2N6O4/c36-28-10-6-24(7-11-28)32-35(21-26-4-1-2-5-27(26)22-41-44-39,34(46)43-40-15-14-23-18-29(37)20-30(38)19-23)42-33(48-32)25-8-12-31(13-9-25)47-17-3-16-45/h1-2,4-13,18-20,32,40,45H,3,14-17,21-22H2,(H,43,46)/t32-,35-/m0/s1
• InChIKey: AIUGWZYNIOAJCW-SHUZPENHSA-N
• XLogP: 6.66
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806977) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-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-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is AIUGWZYNIOAJCW-SHUZPENHSA-N. The full InChI is InChI=1S/C35H33BrF2N6O4/c36-28-10-6-24(7-11-28)32-35(21-26-4-1-2-5-27(26)22-41-44-39,34(46)43-40-15-14-23-18-29(37)20-30(38)19-23)42-33(48-32)25-8-12-31(13-9-25)47-17-3-16-45/h1-2,4-13,18-20,32,40,45H,3,14-17,21-22H2,(H,43,46)/t32-,35-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 719.59 g/mol, XLogP of 6.66, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).