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

C44H46N2O8S — CID 23806449

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806449) has the molecular formula C44H46N2O8S and a molecular weight of 762.92 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23806449
• Molecular Formula: C44H46N2O8S
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.30
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C44H46N2O8S/c1-33-44(25-29-55(49,50)39-16-9-4-10-17-39,46-42(54-33)37-19-21-38(22-20-37)51-28-11-27-47)43(48)45-26-24-34-18-23-40(52-31-35-12-5-2-6-13-35)41(30-34)53-32-36-14-7-3-8-15-36/h2-10,12-23,30,33,47H,11,24-29,31-32H2,1H3,(H,45,48)/t33-,44-/m1/s1
• InChIKey: SYXIGXNNJPUPOL-BJPUZSJNSA-N
• XLogP: 6.73
• TPSA: 132.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23806449) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.

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

The InChIKey is SYXIGXNNJPUPOL-BJPUZSJNSA-N. The full InChI is InChI=1S/C44H46N2O8S/c1-33-44(25-29-55(49,50)39-16-9-4-10-17-39,46-42(54-33)37-19-21-38(22-20-37)51-28-11-27-47)43(48)45-26-24-34-18-23-40(52-31-35-12-5-2-6-13-35)41(30-34)53-32-36-14-7-3-8-15-36/h2-10,12-23,30,33,47H,11,24-29,31-32H2,1H3,(H,45,48)/t33-,44-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 762.92 g/mol, XLogP of 6.73, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).