3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide

C35H54N2O4 — CID 141134619

IUPAC3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
SMILESCC(C)(C)c1cc(CCC(N)=O)c(Cc2c(CCC(N)=O)cc(C(C)(C)C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C35H54N2O4/c1-32(2,3)24-17-20(13-15-26(36)38)22(28(30(24)40)34(7,8)9)19-23-21(14-16-27(37)39)18-25(33(4,5)6)31(41)29(23)35(10,11)12/h17-18,40-41H,13-16,19H2,1-12H3,(H2,36,38)(H2,37,39)
InChIKeyCMSMYXXPXJWFIP-UHFFFAOYSA-N
MW566.83 g/mol
LogP6.71
Rot. Bonds8

About 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide

3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide (PubChem CID 141134619) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide.

Molecular Properties

Compound Name3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
PubChem CID141134619
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Name3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
SMILESCC(C)(C)c1cc(CCC(N)=O)c(Cc2c(CCC(N)=O)cc(C(C)(C)C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C35H54N2O4/c1-32(2,3)24-17-20(13-15-26(36)38)22(28(30(24)40)34(7,8)9)19-23-21(14-16-27(37)39)18-25(33(4,5)6)31(41)29(23)35(10,11)12/h17-18,40-41H,13-16,19H2,1-12H3,(H2,36,38)(H2,37,39)
InChIKeyCMSMYXXPXJWFIP-UHFFFAOYSA-N
XLogP6.71
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
CID 88752116
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
3-(3-tert-butyl-2,4-dihydroxyphenyl)propanamide
CID 141327038
[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
CID 162216305
2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
CID 71488404
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
CID 173427631
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317
2-[[3,5-ditert-butyl-4-hydroxy-2-(hydroxyamino)phenyl]methyl]-2-ethylbutanoic acid
CID 88627032

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?
The IUPAC name of 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide (CID 141134619) is 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide.
What is the SMILES notation for 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?
The canonical SMILES for 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide is CC(C)(C)c1cc(CCC(N)=O)c(Cc2c(CCC(N)=O)cc(C(C)(C)C)c(O)c2C(C)(C)C)c(C(C)(C)C)c1O.
What is the InChIKey of 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?
The InChIKey is CMSMYXXPXJWFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O4/c1-32(2,3)24-17-20(13-15-26(36)38)22(28(30(24)40)34(7,8)9)19-23-21(14-16-27(37)39)18-25(33(4,5)6)31(41)29(23)35(10,11)12/h17-18,40-41H,13-16,19H2,1-12H3,(H2,36,38)(H2,37,39).
What are the key properties of 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide?
3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide has a molecular weight of 566.83 g/mol, XLogP of 6.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide is sourced from PubChem (CID 141134619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).