
 CHEMBL540897

112114  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1   5   1
M  END

>  <Chemical Name>
CHEMBL540897

>  <PubChem CID>
44320312

>  <Formula>
C38H68N4OP+

>  <Molecular Weight>
627.963000

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

>  <XlogP>
9.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)C(CC(C)C)NC(=NC2CCCCC2)NC3CCCCC3

>  <Isomeric SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC(C)C)NC(=NC2CCCCC2)NC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C38H67N4OP/c1-6-9-26-44(27-10-7-2,28-11-8-3)30-32-22-24-35(25-23-32)39-37(43)36(29-31(4)5)42-38(40-33-18-14-12-15-19-33)41-34-20-16-13-17-21-34/h22-25,31,33-34,36H,6-21,26-30H2,1-5H3,(H2-,39,40,41,42,43)/p+1/t36-/m0/s1

>  <InChI Key>
ACSOUKQYPFMWHH-BHVANESWSA-O

