(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide

C33H54N2O4 — CID 41186736

IUPAC(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H54N2O4/c1-9-33(8,30(38)34-24-14-11-10-12-15-24)35(22-25-16-13-19-39-25)28(36)18-17-23-20-26(31(2,3)4)29(37)27(21-23)32(5,6)7/h20-21,24-25,37H,9-19,22H2,1-8H3,(H,34,38)/t25-,33+/m1/s1
InChIKeyFYSVFJRXSWNIJA-HPMVVLTCSA-N
MW542.81 g/mol
LogP6.55
Rot. Bonds9

About (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide

(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide (PubChem CID 41186736) has the molecular formula C33H54N2O4 and a molecular weight of 542.81 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide
PubChem CID41186736
Molecular FormulaC33H54N2O4
Molecular Weight542.81 g/mol
Exact Mass542.41
IUPAC Name(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H54N2O4/c1-9-33(8,30(38)34-24-14-11-10-12-15-24)35(22-25-16-13-19-39-25)28(36)18-17-23-20-26(31(2,3)4)29(37)27(21-23)32(5,6)7/h20-21,24-25,37H,9-19,22H2,1-8H3,(H,34,38)/t25-,33+/m1/s1
InChIKeyFYSVFJRXSWNIJA-HPMVVLTCSA-N
XLogP6.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
CID 41186710
N-[2-[[(2S)-1-(cyclopentylamino)-2-methyl-1-oxobutan-2-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]benzamide
CID 7103582
(2R)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-2-methylbutanamide
CID 41236334
N-[(2S)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 7107433
N-[(2S)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 7099177
(2R)-N-[(2R)-1-(cyclopentylamino)-2-methyl-1-oxobutan-2-yl]-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 124716854
N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide
CID 4044421
2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol
CID 101457290
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686880
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 158754032

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide (CID 41186736) is (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide is CC[C@@](C)(C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide?
The InChIKey is FYSVFJRXSWNIJA-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H54N2O4/c1-9-33(8,30(38)34-24-14-11-10-12-15-24)35(22-25-16-13-19-39-25)28(36)18-17-23-20-26(31(2,3)4)29(37)27(21-23)32(5,6)7/h20-21,24-25,37H,9-19,22H2,1-8H3,(H,34,38)/t25-,33+/m1/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide?
(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide has a molecular weight of 542.81 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide is sourced from PubChem (CID 41186736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).