
 CHEMBL1170229

124127  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170229

>  <PubChem CID>
49799104

>  <Formula>
C43H63N11O7

>  <Molecular Weight>
846.047000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C43H63N11O7/c1-26(2)22-34(38(56)52-35(24-28-25-49-31-15-7-6-14-29(28)31)39(57)51-33(42(60)61)17-10-20-48-43(46)47)53-40(58)36-18-11-21-54(36)41(59)32(16-8-9-19-44)50-37(55)30(45)23-27-12-4-3-5-13-27/h3-7,12-15,25-26,30,32-36,49H,8-11,16-24,44-45H2,1-2H3,(H,50,55)(H,51,57)(H,52,56)(H,53,58)(H,60,61)(H4,46,47,48)/t30-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
FSFGOLDNPJYQOR-VCAFKBFISA-N

