
 CHEMBL408574

124128  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL408574

>  <PubChem CID>
44304598

>  <Formula>
C48H59N7O10

>  <Molecular Weight>
894.039000

>  <IUPAC Name>
(3S)-3-[[2-[[(2R)-2-acetamido-2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)acetyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C48H59N7O10/c1-6-26(3)41(46(62)53-37(48(64)65)22-31-24-49-35-19-13-12-16-32(31)35)55-47(63)42(27(4)7-2)54-44(60)36(23-39(58)59)52-38(57)25-50-45(61)43(51-28(5)56)40-33-17-10-8-14-29(33)20-21-30-15-9-11-18-34(30)40/h8-19,24,26-27,36-37,40-43,49H,6-7,20-23,25H2,1-5H3,(H,50,61)(H,51,56)(H,52,57)(H,53,62)(H,54,60)(H,55,63)(H,58,59)(H,64,65)/t26-,27-,36-,37-,41-,42-,43+/m0/s1

>  <InChI Key>
HTQIQEVLRNVBKN-MXDWFSFYSA-N

