methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate

C30H44N2O4 — CID 139618275

IUPACmethyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C[C@@H]1CCC[C@@H]1C1=NC(C(=O)NCCCCC2CCCCC2)CO1
InChIInChI=1S/C30H44N2O4/c1-35-28(33)18-17-23-13-5-6-14-24(23)20-25-15-9-16-26(25)30-32-27(21-36-30)29(34)31-19-8-7-12-22-10-3-2-4-11-22/h5-6,13-14,22,25-27H,2-4,7-12,15-21H2,1H3,(H,31,34)/t25-,26-,27?/m0/s1
InChIKeyVKBCIODHPQBWDS-TXIPYEPDSA-N
MW496.69 g/mol
LogP5.42
Rot. Bonds12

About methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate

methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate (PubChem CID 139618275) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
PubChem CID139618275
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Namemethyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C[C@@H]1CCC[C@@H]1C1=NC(C(=O)NCCCCC2CCCCC2)CO1
InChIInChI=1S/C30H44N2O4/c1-35-28(33)18-17-23-13-5-6-14-24(23)20-25-15-9-16-26(25)30-32-27(21-36-30)29(34)31-19-8-7-12-22-10-3-2-4-11-22/h5-6,13-14,22,25-27H,2-4,7-12,15-21H2,1H3,(H,31,34)/t25-,26-,27?/m0/s1
InChIKeyVKBCIODHPQBWDS-TXIPYEPDSA-N
XLogP5.42
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate 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

methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
CID 139618312
methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 10370015
methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate
CID 139618321
methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate
CID 111608920
methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate
CID 10256395
1-[2-(4-cyclohexylbutyl)phenyl]ethanone
CID 102374896
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-[(1S,2R)-2-phenylcyclopentyl]propanoate
CID 101026694
3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid
CID 67664774
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[3-(methanesulfonamido)-3-oxopropyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 10438303
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 18648588
cyclopentylmethanol;ethane;methyl 4-(2-hydroxyphenyl)butanoate
CID 144555066

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate (CID 139618275) is methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate is COC(=O)CCc1ccccc1C[C@@H]1CCC[C@@H]1C1=NC(C(=O)NCCCCC2CCCCC2)CO1.
What is the InChIKey of methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?
The InChIKey is VKBCIODHPQBWDS-TXIPYEPDSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-35-28(33)18-17-23-13-5-6-14-24(23)20-25-15-9-16-26(25)30-32-27(21-36-30)29(34)31-19-8-7-12-22-10-3-2-4-11-22/h5-6,13-14,22,25-27H,2-4,7-12,15-21H2,1H3,(H,31,34)/t25-,26-,27?/m0/s1.
What are the key properties of methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?
methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate has a molecular weight of 496.69 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate is sourced from PubChem (CID 139618275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).