KXJ

N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide

Created:	2019-01-23
Last modified:	2020-01-22

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1 entries where KXJ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	92
Chiral Atom Count	1
Bond Count	92
Aromatic Bond Count	6

2D diagram of KXJ

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Chemical Component Summary
Name	N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[3-(2-hydroxyethyloxy)propanoylamino]-~{N}-phenyl-6-(tetradecanethioylamino)hexanamide
Formula	C₃₁ H₅₃ N₃ O₄ S
Molecular Weight	563.835
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Nc1ccccc1)(=O)C(CCCCNC(CCCCCCCCCCCCC)=S)NC(=O)CCOCCO
SMILES	CACTVS	3.385	CCCCCCCCCCCCCC(=S)NCCCC[CH](NC(=O)CCOCCO)C(=O)Nc1ccccc1
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCC(=S)NCCCCC(C(=O)Nc1ccccc1)NC(=O)CCOCCO
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCO)C(=O)Nc1ccccc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCC(=S)NCCCC[C@@H](C(=O)Nc1ccccc1)NC(=O)CCOCCO
InChI	InChI	1.03	InChI=1S/C31H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-15-21-30(39)32-23-17-16-20-28(34-29(36)22-25-38-26-24-35)31(37)33-27-18-13-12-14-19-27/h12-14,18-19,28,35H,2-11,15-17,20-26H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t28-/m0/s1
InChIKey	InChI	1.03	IGGXAEJVAQDTLQ-NDEPHWFRSA-N

Related Resource References

Resource Name	Reference
PubChem	145946052

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