3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide

C40H64N2O4 — CID 169433654

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
SMILES[2H]C([2H])(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)/i13D2,14D2,15D2,16D2,21D2,22D2
InChIKeyOKOBUGCCXMIKDM-XRRXIAIFSA-N
MW649.04 g/mol
LogP8.65
Rot. Bonds13

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide (PubChem CID 169433654) has the molecular formula C40H64N2O4 and a molecular weight of 649.04 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
PubChem CID169433654
Molecular FormulaC40H64N2O4
Molecular Weight649.04 g/mol
Exact Mass648.56
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
SMILES[2H]C([2H])(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)/i13D2,14D2,15D2,16D2,21D2,22D2
InChIKeyOKOBUGCCXMIKDM-XRRXIAIFSA-N
XLogP8.65
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.04
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 118527259
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199521
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
N'-acetyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 741717
N-[2-(2-aminoethylamino)ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 172793531
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
N-[2-[3-tert-butyl-4-hydroxy-5-(3-methylbutan-2-yl)phenyl]ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 134444273
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate
CID 102150399

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide (CID 169433654) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide is [2H]C([2H])(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide?
The InChIKey is OKOBUGCCXMIKDM-XRRXIAIFSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)/i13D2,14D2,15D2,16D2,21D2,22D2.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide has a molecular weight of 649.04 g/mol, XLogP of 8.65, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide is sourced from PubChem (CID 169433654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).