(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide

C37H39N5O7S — CID 23919448

About (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919448) has the molecular formula C37H39N5O7S and a molecular weight of 697.81 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23919448
• Molecular Formula: C37H39N5O7S
• Molecular Weight: 697.81 g/mol
• Exact Mass: 697.26
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc(CCNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2CN=[N+]=[N-])c1
• InChI: InChI=1S/C37H39N5O7S/c1-47-31-11-7-9-27(25-31)19-21-39-36(44)37(20-24-50(45,46)32-12-3-2-4-13-32)34(33-14-6-5-10-29(33)26-40-42-38)49-35(41-37)28-15-17-30(18-16-28)48-23-8-22-43/h2-7,9-18,25,34,43H,8,19-24,26H2,1H3,(H,39,44)/t34-,37-/m1/s1
• InChIKey: DGYCNNBAWZGUFH-ZLHGTEGGSA-N
• XLogP: 5.75
• TPSA: 172.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (CID 23919448) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is COc1cccc(CCNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2CN=[N+]=[N-])c1.

What is the InChIKey of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is DGYCNNBAWZGUFH-ZLHGTEGGSA-N. The full InChI is InChI=1S/C37H39N5O7S/c1-47-31-11-7-9-27(25-31)19-21-39-36(44)37(20-24-50(45,46)32-12-3-2-4-13-32)34(33-14-6-5-10-29(33)26-40-42-38)49-35(41-37)28-15-17-30(18-16-28)48-23-8-22-43/h2-7,9-18,25,34,43H,8,19-24,26H2,1H3,(H,39,44)/t34-,37-/m1/s1.

What are the key properties of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 697.81 g/mol, XLogP of 5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).