3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide

C29H35N3O4 — CID 87731028

IUPAC3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide
SMILESO=Cc1ccc(NC(=O)CCNCCCc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1
InChIInChI=1S/C29H35N3O4/c33-21-22-13-15-25(16-14-22)32-27(34)17-19-30-18-7-12-26-20-31-28(36-26)29(35,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1,3-4,8-9,13-16,20-21,24,30,35H,2,5-7,10-12,17-19H2,(H,32,34)/t29-/m0/s1
InChIKeyOEWIQIWTFFIIJE-LJAQVGFWSA-N
MW489.62 g/mol
LogP4.85
Rot. Bonds12

About 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide

3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide (PubChem CID 87731028) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide
PubChem CID87731028
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide
SMILESO=Cc1ccc(NC(=O)CCNCCCc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1
InChIInChI=1S/C29H35N3O4/c33-21-22-13-15-25(16-14-22)32-27(34)17-19-30-18-7-12-26-20-31-28(36-26)29(35,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1,3-4,8-9,13-16,20-21,24,30,35H,2,5-7,10-12,17-19H2,(H,32,34)/t29-/m0/s1
InChIKeyOEWIQIWTFFIIJE-LJAQVGFWSA-N
XLogP4.85
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate
CID 87721119
3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
CID 87721226
2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]acetonitrile
CID 59317013
(R)-cyclohexyl-phenyl-[5-(pyrrolidin-1-ylmethyl)-1,3-oxazol-2-yl]methanol
CID 59317092
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate
CID 87449391
[5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid
CID 143937465
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium
CID 59317021
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide
CID 87449883
1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
CID 87721421
(R)-cyclohexyl-[5-[[8-methoxyoctyl(methyl)amino]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 70790454
1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
CID 87721272
2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium
CID 143732101

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide?
The IUPAC name of 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide (CID 87731028) is 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide.
What is the SMILES notation for 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide?
The canonical SMILES for 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide is O=Cc1ccc(NC(=O)CCNCCCc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1.
What is the InChIKey of 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide?
The InChIKey is OEWIQIWTFFIIJE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35N3O4/c33-21-22-13-15-25(16-14-22)32-27(34)17-19-30-18-7-12-26-20-31-28(36-26)29(35,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1,3-4,8-9,13-16,20-21,24,30,35H,2,5-7,10-12,17-19H2,(H,32,34)/t29-/m0/s1.
What are the key properties of 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide?
3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide has a molecular weight of 489.62 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide is sourced from PubChem (CID 87731028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).