
 CHEMBL62514

119123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL62514

>  <PubChem CID>
44304855

>  <Formula>
C46H57N7O9

>  <Molecular Weight>
852.002000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C46H57N7O9/c1-25(2)20-35(50-45(60)41(49-27(5)55)39-32-15-8-6-12-28(32)18-19-29-13-7-9-16-33(29)39)43(58)52-37(24-54)42(57)48-23-38(56)53-40(26(3)4)44(59)51-36(46(61)62)21-30-22-47-34-17-11-10-14-31(30)34/h6-17,22,25-26,35-37,39-41,47,54H,18-21,23-24H2,1-5H3,(H,48,57)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,56)(H,61,62)/t35-,36-,37-,40-,41+/m0/s1

>  <InChI Key>
FXGSKPQDZZJFEL-JAFIQOSWSA-N

