(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

C39H36N2O4 — CID 23891424

IUPAC(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H36N2O4/c42-25-10-26-44-35-23-21-34(22-24-35)37-41-39(27-29-11-4-1-5-12-29,38(43)40-28-30-13-6-2-7-14-30)36(45-37)33-19-17-32(18-20-33)31-15-8-3-9-16-31/h1-9,11-24,36,42H,10,25-28H2,(H,40,43)/t36-,39-/m1/s1
InChIKeyQUTBKWGREZQKED-AEGYFVCZSA-N
MW596.73 g/mol
LogP6.93
Rot. Bonds12

About (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891424) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
PubChem CID23891424
Molecular FormulaC39H36N2O4
Molecular Weight596.73 g/mol
Exact Mass596.27
IUPAC Name(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H36N2O4/c42-25-10-26-44-35-23-21-34(22-24-35)37-41-39(27-29-11-4-1-5-12-29,38(43)40-28-30-13-6-2-7-14-30)36(45-37)33-19-17-32(18-20-33)31-15-8-3-9-16-31/h1-9,11-24,36,42H,10,25-28H2,(H,40,43)/t36-,39-/m1/s1
InChIKeyQUTBKWGREZQKED-AEGYFVCZSA-N
XLogP6.93
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-N-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835998
(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23806492
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23947408
(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
CID 23976174
(4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23919473
(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23947820
(4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23975980
(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
CID 23920113
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806957
(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23975879
(4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23806139
(4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23863434

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23891424) is (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?
The InChIKey is QUTBKWGREZQKED-AEGYFVCZSA-N. The full InChI is InChI=1S/C39H36N2O4/c42-25-10-26-44-35-23-21-34(22-24-35)37-41-39(27-29-11-4-1-5-12-29,38(43)40-28-30-13-6-2-7-14-30)36(45-37)33-19-17-32(18-20-33)31-15-8-3-9-16-31/h1-9,11-24,36,42H,10,25-28H2,(H,40,43)/t36-,39-/m1/s1.
What are the key properties of (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).