
 CHEMBL2369363

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

>  <Chemical Name>
CHEMBL2369363

>  <PubChem CID>
73354457

>  <Formula>
C41H58N12O8

>  <Molecular Weight>
846.991000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(CO)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C41H58N12O8/c1-22(2)11-29(19-54)50-39(59)34(14-28-17-43-21-47-28)51-35(56)18-45-41(61)36(23(3)4)53-37(57)24(5)48-38(58)32(12-26-15-44-31-10-8-7-9-30(26)31)52-40(60)33(49-25(6)55)13-27-16-42-20-46-27/h7-10,15-17,20-24,29,32-34,36,44,54H,11-14,18-19H2,1-6H3,(H,42,46)(H,43,47)(H,45,61)(H,48,58)(H,49,55)(H,50,59)(H,51,56)(H,52,60)(H,53,57)/t24-,29-,32-,33-,34-,36-/m0/s1

>  <InChI Key>
YMICSNQVBRVWNV-IXPDVYBYSA-N

