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

C29H48N2O3 — CID 41186710

IUPAC(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)NC1CCCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H48N2O3/c1-10-29(8,26(34)30-21-14-12-11-13-15-21)31(9)24(32)17-16-20-18-22(27(2,3)4)25(33)23(19-20)28(5,6)7/h18-19,21,33H,10-17H2,1-9H3,(H,30,34)/t29-/m0/s1
InChIKeyJGBMEMJLNDYWEQ-LJAQVGFWSA-N
MW472.71 g/mol
LogP6.00
Rot. Bonds7

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

(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide (PubChem CID 41186710) has the molecular formula C29H48N2O3 and a molecular weight of 472.71 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
PubChem CID41186710
Molecular FormulaC29H48N2O3
Molecular Weight472.71 g/mol
Exact Mass472.37
IUPAC Name(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)NC1CCCCC1)N(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H48N2O3/c1-10-29(8,26(34)30-21-14-12-11-13-15-21)31(9)24(32)17-16-20-18-22(27(2,3)4)25(33)23(19-20)28(5,6)7/h18-19,21,33H,10-17H2,1-9H3,(H,30,34)/t29-/m0/s1
InChIKeyJGBMEMJLNDYWEQ-LJAQVGFWSA-N
XLogP6.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide (CID 41186710) is (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide is CC[C@@](C)(C(=O)NC1CCCCC1)N(C)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-methylamino]-2-methylbutanamide?
The InChIKey is JGBMEMJLNDYWEQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H48N2O3/c1-10-29(8,26(34)30-21-14-12-11-13-15-21)31(9)24(32)17-16-20-18-22(27(2,3)4)25(33)23(19-20)28(5,6)7/h18-19,21,33H,10-17H2,1-9H3,(H,30,34)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide?
(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide has a molecular weight of 472.71 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide is sourced from PubChem (CID 41186710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).