
 CHEMBL554255

117119  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   5   1  49  -1
M  END

>  <Chemical Name>
CHEMBL554255

>  <PubChem CID>
45266131

>  <Formula>
C42H68ClN4OP

>  <Molecular Weight>
711.457000

>  <IUPAC Name>
tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-4-phenylbutanoyl]amino]phenyl]methyl]phosphanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)C(CCC2=CC=CC=C2)NC(=NC3CCCCC3)NC4CCCCC4.[Cl-]

>  <Isomeric SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=NC3CCCCC3)NC4CCCCC4.[Cl-]

>  <InChI Std. ID>
InChI=1S/C42H67N4OP.ClH/c1-4-7-31-48(32-8-5-2,33-9-6-3)34-36-25-28-39(29-26-36)43-41(47)40(30-27-35-19-13-10-14-20-35)46-42(44-37-21-15-11-16-22-37)45-38-23-17-12-18-24-38;/h10,13-14,19-20,25-26,28-29,37-38,40H,4-9,11-12,15-18,21-24,27,30-34H2,1-3H3,(H2-,43,44,45,46,47);1H/t40-;/m0./s1

>  <InChI Key>
CGVTYHHLOZFNLZ-LMDYQTDMSA-N

