
 CHEMBL447449

109114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL447449

>  <PubChem CID>
25022539

>  <Formula>
C44H49Cl2F2N9O3

>  <Molecular Weight>
860.833000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(N1CC3=C(C=CC=C3Cl)Cl)C=C(C=C2)NC(=O)NC(CC4=CC(=C(C=C4)F)F)C(=O)NC(CCCN=C(N)N)C(=O)NCC5=CC=CC=C5)CN6CCCC6

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC3=C(C=CC=C3Cl)Cl)C=C(C=C2)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=CC=C5)CN6CCCC6

>  <InChI Std. ID>
InChI=1S/C44H49Cl2F2N9O3/c1-27-32(25-56-19-5-6-20-56)31-16-15-30(23-40(31)57(27)26-33-34(45)11-7-12-35(33)46)53-44(60)55-39(22-29-14-17-36(47)37(48)21-29)42(59)54-38(13-8-18-51-43(49)50)41(58)52-24-28-9-3-2-4-10-28/h2-4,7,9-12,14-17,21,23,38-39H,5-6,8,13,18-20,22,24-26H2,1H3,(H,52,58)(H,54,59)(H4,49,50,51)(H2,53,55,60)/t38-,39-/m0/s1

>  <InChI Key>
OFZNKWLYXLUWQA-YDAXCOIMSA-N

