
 CHEMBL267059

105110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL267059

>  <PubChem CID>
44264856

>  <Formula>
C42H46Cl2F2N10O3

>  <Molecular Weight>
847.794000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)pentanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCN(C1)CC2=CN(C3=C2C=CC(=C3)NC(=O)NC(CC4=CC(=C(C=C4)F)F)C(=O)NC(CCCN=C(N)N)C(=O)NCC5=CC=NC=C5)CC6=C(C=CC=C6Cl)Cl

>  <Isomeric SMILES>
C1CCN(C1)CC2=CN(C3=C2C=CC(=C3)NC(=O)N[C@@H](CC4=CC(=C(C=C4)F)F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC5=CC=NC=C5)CC6=C(C=CC=C6Cl)Cl

>  <InChI Std. ID>
InChI=1S/C42H46Cl2F2N10O3/c43-32-5-3-6-33(44)31(32)25-56-24-28(23-55-17-1-2-18-55)30-10-9-29(21-38(30)56)52-42(59)54-37(20-27-8-11-34(45)35(46)19-27)40(58)53-36(7-4-14-50-41(47)48)39(57)51-22-26-12-15-49-16-13-26/h3,5-6,8-13,15-16,19,21,24,36-37H,1-2,4,7,14,17-18,20,22-23,25H2,(H,51,57)(H,53,58)(H4,47,48,50)(H2,52,54,59)/t36-,37-/m0/s1

>  <InChI Key>
BSXVZSCKFMFANJ-BCRBLDSWSA-N

