
 CHEMBL525577

157161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL525577

>  <PubChem CID>
44589983

>  <Formula>
C57H76N14O10

>  <Molecular Weight>
1117.323000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CN=CN2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CC=CC=C5)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34+,40-,42+,43+,44+,45+,46+,48+/m1/s1

>  <InChI Key>
GMEWMQLWXBFPOI-ZJZDTXIUSA-N

