N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide

C31H44N2O2 — CID 175293948

IUPACN-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide
SMILESCC(=O)NC(C1=N[C@@H](Cc2ccccc2)[C@H](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)O1)C(C)(C)C
InChIInChI=1S/C31H44N2O2/c1-20(34)32-27(31(8,9)10)28-33-25(16-21-14-12-11-13-15-21)26(35-28)22-17-23(29(2,3)4)19-24(18-22)30(5,6)7/h11-15,17-19,25-27H,16H2,1-10H3,(H,32,34)/t25-,26-,27?/m0/s1
InChIKeyOONLNJBJAHIJMC-TXIPYEPDSA-N
MW476.71 g/mol
LogP6.91
Rot. Bonds5

About N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide

N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide (PubChem CID 175293948) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide.

Molecular Properties

Compound NameN-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide
PubChem CID175293948
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC NameN-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide
SMILESCC(=O)NC(C1=N[C@@H](Cc2ccccc2)[C@H](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)O1)C(C)(C)C
InChIInChI=1S/C31H44N2O2/c1-20(34)32-27(31(8,9)10)28-33-25(16-21-14-12-11-13-15-21)26(35-28)22-17-23(29(2,3)4)19-24(18-22)30(5,6)7/h11-15,17-19,25-27H,16H2,1-10H3,(H,32,34)/t25-,26-,27?/m0/s1
InChIKeyOONLNJBJAHIJMC-TXIPYEPDSA-N
XLogP6.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4S,5S)-4-benzyl-5-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide
CID 139579540
(3S)-3-[(4S,5S)-4-benzyl-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-4,4-dimethylpentanamide
CID 162488102
(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58150469
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
N-[(1S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-ethylbut-3-enyl]acetamide
CID 130474095
tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate
CID 11100491
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
(2S)-2-acetamido-N-[2-(4-tert-butylphenyl)ethyl]-3-phenylpropanamide
CID 167860964
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
2-acetamido-3-[(2-methyl-2-phenylpropyl)amino]propanoic acid
CID 64582261

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide?
The IUPAC name of N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide (CID 175293948) is N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide.
What is the SMILES notation for N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide?
The canonical SMILES for N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide is CC(=O)NC(C1=N[C@@H](Cc2ccccc2)[C@H](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)O1)C(C)(C)C.
What is the InChIKey of N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide?
The InChIKey is OONLNJBJAHIJMC-TXIPYEPDSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-20(34)32-27(31(8,9)10)28-33-25(16-21-14-12-11-13-15-21)26(35-28)22-17-23(29(2,3)4)19-24(18-22)30(5,6)7/h11-15,17-19,25-27H,16H2,1-10H3,(H,32,34)/t25-,26-,27?/m0/s1.
What are the key properties of N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide?
N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide has a molecular weight of 476.71 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4S,5S)-4-benzyl-5-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]acetamide is sourced from PubChem (CID 175293948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).