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

C35H36N6O4 — CID 23891921

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891921) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891921
• Molecular Formula: C35H36N6O4
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.28
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)NNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H36N6O4/c1-24(2)38-40-34(43)35(23-29-11-6-7-12-31(29)39-41-36)32(27-15-13-26(14-16-27)25-9-4-3-5-10-25)45-33(37-35)28-17-19-30(20-18-28)44-22-8-21-42/h3-7,9-20,24,32,38,42H,8,21-23H2,1-2H3,(H,40,43)/t32-,35-/m0/s1
• InChIKey: TXCRLRRMJBUCPV-SHUZPENHSA-N
• XLogP: 6.59
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	6.59
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-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide (CID 23891921) is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide is CC(C)NNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is TXCRLRRMJBUCPV-SHUZPENHSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-24(2)38-40-34(43)35(23-29-11-6-7-12-31(29)39-41-36)32(27-15-13-26(14-16-27)25-9-4-3-5-10-25)45-33(37-35)28-17-19-30(20-18-28)44-22-8-21-42/h3-7,9-20,24,32,38,42H,8,21-23H2,1-2H3,(H,40,43)/t32-,35-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 604.71 g/mol, XLogP of 6.59, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).