
 CHEMBL229621

119122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL229621

>  <PubChem CID>
10328205

>  <Formula>
C43H57N13O6

>  <Molecular Weight>
852.014000

>  <IUPAC Name>
N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[(diaminomethylideneamino)methyl]benzamide

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)CN=C(N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)CN=C(N)N

>  <InChI Std. ID>
InChI=1S/C43H57N13O6/c1-25(2)19-34(41(62)54-32(13-8-18-49-42(45)46)40(61)55-33(37(44)58)21-29-23-50-31-12-7-6-11-30(29)31)53-36(57)24-51-39(60)35(20-26-9-4-3-5-10-26)56-38(59)28-16-14-27(15-17-28)22-52-43(47)48/h3-7,9-12,14-17,23,25,32-35,50H,8,13,18-22,24H2,1-2H3,(H2,44,58)(H,51,60)(H,53,57)(H,54,62)(H,55,61)(H,56,59)(H4,45,46,49)(H4,47,48,52)/t32-,33-,34-,35-/m0/s1

>  <InChI Key>
AURJIRRTYJTKMF-BBACVFHCSA-N

