
 CHEMBL1214027

193200  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1214027

>  <PubChem CID>
49863734

>  <Formula>
C72H90F6N12O11S2

>  <Molecular Weight>
1477.695000

>  <IUPAC Name>
(2S)-1-[(3S,6S,12R,17R,20S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-3-butyl-13,13,16,16-tetramethyl-2,5,8,11,19-pentaoxo-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carbonyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
8.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCCCC1C(=O)N2CCCC2C(=O)NC(C(SSC(C(C(=O)NCC(=O)NC(C(=O)N1)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N)(C)C)(C)C)C(=O)N5CCCC5C(=O)NC(CC(C)C)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NCC8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CCCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(SSC([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)(C)C)(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)NCC8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C72H90F6N12O11S2/c1-8-9-20-51-67(100)89-28-15-23-56(89)65(98)88-59(70(6,7)103-102-69(4,5)58(87-60(93)49(79)33-42-24-26-47(91)27-25-42)66(99)82-39-57(92)83-53(63(96)84-51)34-41-17-11-10-12-18-41)68(101)90-29-16-22-55(90)64(97)86-52(30-40(2)3)62(95)85-54(35-44-38-80-50-21-14-13-19-48(44)50)61(94)81-37-43-31-45(71(73,74)75)36-46(32-43)72(76,77)78/h10-14,17-19,21,24-27,31-32,36,38,40,49,51-56,58-59,80,91H,8-9,15-16,20,22-23,28-30,33-35,37,39,79H2,1-7H3,(H,81,94)(H,82,99)(H,83,92)(H,84,96)(H,85,95)(H,86,97)(H,87,93)(H,88,98)/t49-,51-,52-,53-,54-,55-,56-,58+,59+/m0/s1

>  <InChI Key>
DKZNWZVQLFXZER-JHOFKJSISA-N

