(2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide

C28H46N2O3 — CID 41140753

IUPAC(2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)NC1CCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H46N2O3/c1-10-28(8,25(33)29-20-13-11-12-14-20)30(9)23(31)16-15-19-17-21(26(2,3)4)24(32)22(18-19)27(5,6)7/h17-18,20,32H,10-16H2,1-9H3,(H,29,33)/t28-/m0/s1
InChIKeyIKLAUMUTXLEEPP-NDEPHWFRSA-N
MW458.69 g/mol
LogP5.61
Rot. Bonds7

About (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide

(2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide (PubChem CID 41140753) has the molecular formula C28H46N2O3 and a molecular weight of 458.69 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
PubChem CID41140753
Molecular FormulaC28H46N2O3
Molecular Weight458.69 g/mol
Exact Mass458.35
IUPAC Name(2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)NC1CCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H46N2O3/c1-10-28(8,25(33)29-20-13-11-12-14-20)30(9)23(31)16-15-19-17-21(26(2,3)4)24(32)22(18-19)27(5,6)7/h17-18,20,32H,10-16H2,1-9H3,(H,29,33)/t28-/m0/s1
InChIKeyIKLAUMUTXLEEPP-NDEPHWFRSA-N
XLogP5.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide with MolForge

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Related Compounds

(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
CID 41186710
(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide
CID 41186736
(2R)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-2-methylbutanamide
CID 41236334
N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide
CID 4044421
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
(2R)-N-cyclopentyl-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-methylbutanamide
CID 7012221
N-[(2R)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide
CID 6940630
N-tert-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-hydroxyethyl)propanamide
CID 21199806
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
N'-acetyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 741717

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide (CID 41140753) is (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide is CC[C@@](C)(C(=O)NC1CCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide?
The InChIKey is IKLAUMUTXLEEPP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H46N2O3/c1-10-28(8,25(33)29-20-13-11-12-14-20)30(9)23(31)16-15-19-17-21(26(2,3)4)24(32)22(18-19)27(5,6)7/h17-18,20,32H,10-16H2,1-9H3,(H,29,33)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide?
(2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide has a molecular weight of 458.69 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide is sourced from PubChem (CID 41140753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).