
 CHEMBL121946

110111  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL121946

>  <PubChem CID>
44348542

>  <Formula>
C38H54N8O10

>  <Molecular Weight>
782.896000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-2-methyl-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C)(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@@](C)(CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C38H54N8O10/c1-20(2)30(35(54)41-19-28(40)48)45-36(55)31(21(3)4)44-34(53)27(17-29(49)50)43-37(56)38(6,18-24-10-8-7-9-11-24)46-32(51)22(5)42-33(52)26(39)16-23-12-14-25(47)15-13-23/h7-15,20-22,26-27,30-31,47H,16-19,39H2,1-6H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t22-,26+,27+,30+,31+,38+/m1/s1

>  <InChI Key>
ANGDKQRQFHANRW-YENVRXEQSA-N

