N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide

C22H44N2O2S2 — CID 134565070

IUPACN-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSC(C)(C)CCC(C)(C)NC(=O)CCSC(C)(C)C
InChIInChI=1S/C22H44N2O2S2/c1-19(2,3)23-17(25)12-16-28-22(9,10)14-13-21(7,8)24-18(26)11-15-27-20(4,5)6/h11-16H2,1-10H3,(H,23,25)(H,24,26)
InChIKeyCJERLOKODSFKIL-UHFFFAOYSA-N
MW432.74 g/mol
LogP5.40
Rot. Bonds11

About N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide

N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide (PubChem CID 134565070) has the molecular formula C22H44N2O2S2 and a molecular weight of 432.74 g/mol. Its IUPAC name is N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide.

Molecular Properties

Compound NameN-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide
PubChem CID134565070
Molecular FormulaC22H44N2O2S2
Molecular Weight432.74 g/mol
Exact Mass432.28
IUPAC NameN-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCSC(C)(C)CCC(C)(C)NC(=O)CCSC(C)(C)C
InChIInChI=1S/C22H44N2O2S2/c1-19(2,3)23-17(25)12-16-28-22(9,10)14-13-21(7,8)24-18(26)11-15-27-20(4,5)6/h11-16H2,1-10H3,(H,23,25)(H,24,26)
InChIKeyCJERLOKODSFKIL-UHFFFAOYSA-N
XLogP5.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide with MolForge

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Related Compounds

N,N'-ditert-butylhexanediamide
CID 3593481
N-tert-butyl-4-hydroxybutanamide
CID 11829724
N-tert-butyl-3-(2-ethylbutylamino)propanamide
CID 115756724
3-tert-butylsulfanylpropanamide
CID 21060365
N-[2-[[3-(tert-butylamino)-3-oxopropyl]disulfanyl]ethyl]-2,2-dimethylpropanamide
CID 88559042
N-tert-butyl-3-(2-hydroxyethylamino)propanamide
CID 112688508
4-[3-(ethylamino)propanoylamino]-4-methylpentanoic acid
CID 62836158
N-[3-(tert-butylamino)-3-oxopropyl]-4,4-dimethylpentanamide
CID 176837103
N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide
CID 89380896
O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate
CID 146602956
N-[3-(tert-butylamino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 71942014
N-tert-butyl-3-[[(2R)-2-hydroxypropyl]amino]propanamide
CID 106932485

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide?
The IUPAC name of N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide (CID 134565070) is N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide.
What is the SMILES notation for N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide?
The canonical SMILES for N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide is CC(C)(C)NC(=O)CCSC(C)(C)CCC(C)(C)NC(=O)CCSC(C)(C)C.
What is the InChIKey of N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide?
The InChIKey is CJERLOKODSFKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2S2/c1-19(2,3)23-17(25)12-16-28-22(9,10)14-13-21(7,8)24-18(26)11-15-27-20(4,5)6/h11-16H2,1-10H3,(H,23,25)(H,24,26).
What are the key properties of N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide?
N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide has a molecular weight of 432.74 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide is sourced from PubChem (CID 134565070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).