
 CHEMBL319311

117120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL319311

>  <PubChem CID>
44328346

>  <Formula>
C44H56N8O9

>  <Molecular Weight>
840.979000

>  <IUPAC Name>
4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[(2S)-6-[(2,6-dimethylphenyl)carbamoylamino]-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)NC(=O)NCCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)NC(=O)NCCCC[C@@H](C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C44H56N8O9/c1-26-14-13-15-27(2)37(26)52-42(59)46-21-12-11-20-32(39(56)50-35(24-36(53)54)41(58)49-33(38(45)55)22-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(3,4)5)23-29-25-47-31-19-10-9-18-30(29)31/h6-10,13-19,25,32-35,47H,11-12,20-24H2,1-5H3,(H2,45,55)(H,48,57)(H,49,58)(H,50,56)(H,51,60)(H,53,54)(H2,46,52,59)/t32-,33?,34?,35?/m0/s1

>  <InChI Key>
BDGWUXGJIBCYJJ-YZIBIVTLSA-N

