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

C29H32N2O6 — CID 23806139

IUPAC(4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
SMILESO=C(NCC(O)CO)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C29H32N2O6/c32-16-7-17-36-25-14-12-23(13-15-25)27-31-29(18-21-8-3-1-4-9-21,28(35)30-19-24(34)20-33)26(37-27)22-10-5-2-6-11-22/h1-6,8-15,24,26,32-34H,7,16-20H2,(H,30,35)/t24?,26-,29-/m1/s1
InChIKeyUBOHMEQCZVMEAL-SMXXFVJNSA-N
MW504.58 g/mol
LogP2.42
Rot. Bonds12

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

(4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806139) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23806139
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name(4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
SMILESO=C(NCC(O)CO)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C29H32N2O6/c32-16-7-17-36-25-14-12-23(13-15-25)27-31-29(18-21-8-3-1-4-9-21,28(35)30-19-24(34)20-33)26(37-27)22-10-5-2-6-11-22/h1-6,8-15,24,26,32-34H,7,16-20H2,(H,30,35)/t24?,26-,29-/m1/s1
InChIKeyUBOHMEQCZVMEAL-SMXXFVJNSA-N
XLogP2.42
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23891424
(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23806492
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806957
(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-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23920017
(4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23976218
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23834909
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23975661
(4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23891362
(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 24868511
(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)-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)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23806139) is (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is O=C(NCC(O)CO)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is UBOHMEQCZVMEAL-SMXXFVJNSA-N. The full InChI is InChI=1S/C29H32N2O6/c32-16-7-17-36-25-14-12-23(13-15-25)27-31-29(18-21-8-3-1-4-9-21,28(35)30-19-24(34)20-33)26(37-27)22-10-5-2-6-11-22/h1-6,8-15,24,26,32-34H,7,16-20H2,(H,30,35)/t24?,26-,29-/m1/s1.
What are the key properties of (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 2.42, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).