
 CHEMBL426363

144149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL426363

>  <PubChem CID>
16737294

>  <Formula>
C56H63F6N9O10

>  <Molecular Weight>
1136.163000

>  <IUPAC Name>
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

>  <XlogP>
6.100

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC(=O)C4CCCN4C(=O)CNC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C(C)NC(=O)C(CC6=CC=C(C=C6)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC6=CC=C(C=C6)O)N

>  <InChI Std. ID>
InChI=1S/C56H63F6N9O10/c1-31(2)20-43(52(78)70-45(25-36-27-64-42-13-8-7-12-40(36)42)54(80)81-30-35-21-37(55(57,58)59)26-38(22-35)56(60,61)62)69-53(79)46-14-9-19-71(46)48(74)29-66-51(77)44(24-33-10-5-4-6-11-33)68-47(73)28-65-49(75)32(3)67-50(76)41(63)23-34-15-17-39(72)18-16-34/h4-8,10-13,15-18,21-22,26-27,31-32,41,43-46,64,72H,9,14,19-20,23-25,28-30,63H2,1-3H3,(H,65,75)(H,66,77)(H,67,76)(H,68,73)(H,69,79)(H,70,78)/t32-,41+,43+,44+,45+,46+/m1/s1

>  <InChI Key>
BGGTUZUVWQJOOJ-CKWXOEDFSA-N

