3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide

C37H59N3O2 — CID 102463139

IUPAC3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide
SMILESCC(C)(C)c1cc(CNCCCCC(=O)NCCNC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C37H59N3O2/c1-34(2,3)28-19-26(20-29(23-28)35(4,5)6)25-38-16-14-13-15-32(41)39-17-18-40-33(42)27-21-30(36(7,8)9)24-31(22-27)37(10,11)12/h19-24,38H,13-18,25H2,1-12H3,(H,39,41)(H,40,42)
InChIKeyGTDLGWGPSBHOMR-UHFFFAOYSA-N
MW577.90 g/mol
LogP7.68
Rot. Bonds11

About 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide

3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide (PubChem CID 102463139) has the molecular formula C37H59N3O2 and a molecular weight of 577.90 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide
PubChem CID102463139
Molecular FormulaC37H59N3O2
Molecular Weight577.90 g/mol
Exact Mass577.46
IUPAC Name3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide
SMILESCC(C)(C)c1cc(CNCCCCC(=O)NCCNC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C37H59N3O2/c1-34(2,3)28-19-26(20-29(23-28)35(4,5)6)25-38-16-14-13-15-32(41)39-17-18-40-33(42)27-21-30(36(7,8)9)24-31(22-27)37(10,11)12/h19-24,38H,13-18,25H2,1-12H3,(H,39,41)(H,40,42)
InChIKeyGTDLGWGPSBHOMR-UHFFFAOYSA-N
XLogP7.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.90
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide
CID 24854578
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
3,5-dihydroxy-N-[2-(pentanoylamino)ethyl]benzamide
CID 108542562
N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 161032958
N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide
CID 134135004
3,5-ditert-butyl-N-(3-hydroxy-2-methylpropyl)benzamide
CID 141127480
N-[2-[[2-(4-tert-butyl-2,6-dimethylphenyl)acetyl]amino]ethyl]-3,5-dichlorobenzamide
CID 2346188
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108542011
4-tert-butyl-N-[3-(3-methoxypropylamino)-3-oxopropyl]benzamide
CID 4062495
5-(4-tert-butylphenyl)-N-[2-(methylamino)ethyl]pentanamide;hydrochloride
CID 119501450

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide?
The IUPAC name of 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide (CID 102463139) is 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide is CC(C)(C)c1cc(CNCCCCC(=O)NCCNC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide?
The InChIKey is GTDLGWGPSBHOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N3O2/c1-34(2,3)28-19-26(20-29(23-28)35(4,5)6)25-38-16-14-13-15-32(41)39-17-18-40-33(42)27-21-30(36(7,8)9)24-31(22-27)37(10,11)12/h19-24,38H,13-18,25H2,1-12H3,(H,39,41)(H,40,42).
What are the key properties of 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide?
3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide has a molecular weight of 577.90 g/mol, XLogP of 7.68, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide is sourced from PubChem (CID 102463139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).