
 CHEMBL2369767

120122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369767

>  <PubChem CID>
73345409

>  <Formula>
C43H59N9O9

>  <Molecular Weight>
845.999000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,2S)-1-amino-1-oxohept-5-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC=CCCC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C3CCC(=O)N3

>  <Isomeric SMILES>
C/C=C/CC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C43H59N9O9/c1-4-5-8-17-29(38(45)56)49-42(60)32(22-26(2)3)48-37(55)25-46-39(57)33(23-27-13-9-6-10-14-27)51-43(61)34(24-28-15-11-7-12-16-28)52-41(59)31(18-20-35(44)53)50-40(58)30-19-21-36(54)47-30/h4-7,9-16,26,29-34H,8,17-25H2,1-3H3,(H2,44,53)(H2,45,56)(H,46,57)(H,47,54)(H,48,55)(H,49,60)(H,50,58)(H,51,61)(H,52,59)/b5-4+/t29-,30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
DSZWJUAPIPRUDO-IPFBOOAKSA-N

