
 CHEMBL504651

113118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL504651

>  <PubChem CID>
25022521

>  <Formula>
C45H53Cl2N9O4

>  <Molecular Weight>
854.878000

>  <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-(4-methoxyphenyl)propanoyl]amino]pentanamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C2=C(N1CC3=C(C=CC=C3Cl)Cl)C=C(C=C2)NC(=O)NC(CC4=CC=C(C=C4)OC)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)OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC5=CC=CC=C5)CN6CCCC6

>  <InChI Std. ID>
InChI=1S/C45H53Cl2N9O4/c1-29-35(27-55-22-6-7-23-55)34-20-17-32(25-41(34)56(29)28-36-37(46)12-8-13-38(36)47)52-45(59)54-40(24-30-15-18-33(60-2)19-16-30)43(58)53-39(14-9-21-50-44(48)49)42(57)51-26-31-10-4-3-5-11-31/h3-5,8,10-13,15-20,25,39-40H,6-7,9,14,21-24,26-28H2,1-2H3,(H,51,57)(H,53,58)(H4,48,49,50)(H2,52,54,59)/t39-,40-/m0/s1

>  <InChI Key>
BEGKSVGYTWZORR-ZAQUEYBZSA-N

