3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide

C36H56N2O4 — CID 13285484

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H56N2O4/c1-33(2,3)25-19-23(20-26(31(25)41)34(4,5)6)13-15-29(39)37-17-18-38-30(40)16-14-24-21-27(35(7,8)9)32(42)28(22-24)36(10,11)12/h19-22,41-42H,13-18H2,1-12H3,(H,37,39)(H,38,40)
InChIKeySIOCOHKVFYNZJP-UHFFFAOYSA-N
MW580.85 g/mol
LogP7.09
Rot. Bonds9

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide (PubChem CID 13285484) has the molecular formula C36H56N2O4 and a molecular weight of 580.85 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide
PubChem CID13285484
Molecular FormulaC36H56N2O4
Molecular Weight580.85 g/mol
Exact Mass580.42
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H56N2O4/c1-33(2,3)25-19-23(20-26(31(25)41)34(4,5)6)13-15-29(39)37-17-18-38-30(40)16-14-24-21-27(35(7,8)9)32(42)28(22-24)36(10,11)12/h19-22,41-42H,13-18H2,1-12H3,(H,37,39)(H,38,40)
InChIKeySIOCOHKVFYNZJP-UHFFFAOYSA-N
XLogP7.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide (CID 13285484) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide is CC(C)(C)c1cc(CCC(=O)NCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide?
The InChIKey is SIOCOHKVFYNZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O4/c1-33(2,3)25-19-23(20-26(31(25)41)34(4,5)6)13-15-29(39)37-17-18-38-30(40)16-14-24-21-27(35(7,8)9)32(42)28(22-24)36(10,11)12/h19-22,41-42H,13-18H2,1-12H3,(H,37,39)(H,38,40).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide has a molecular weight of 580.85 g/mol, XLogP of 7.09, 9 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-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]ethyl]propanamide is sourced from PubChem (CID 13285484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).