
 CHEMBL3338694

238242  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3338694

>  <PubChem CID>
118715471

>  <Formula>
C82H127N13O16

>  <Molecular Weight>
1550.993000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
10.6

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCNC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C(C)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCN[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C82H127N13O16/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-27-40-84-68(50(6)7)78(107)94-71(54(11)98)81(110)91-66(43-49(4)5)82(111)95-41-28-31-67(95)77(106)89-63(42-48(2)3)75(104)88-65(46-57-47-85-61-30-26-25-29-60(57)61)74(103)86-51(8)73(102)92-69(52(9)96)80(109)90-64(45-56-34-38-59(100)39-35-56)76(105)93-70(53(10)97)79(108)87-62(72(83)101)44-55-32-36-58(99)37-33-55/h25-26,29-30,32-39,47-54,62-71,84-85,96-100H,12-24,27-28,31,40-46H2,1-11H3,(H2,83,101)(H,86,103)(H,87,108)(H,88,104)(H,89,106)(H,90,109)(H,91,110)(H,92,102)(H,93,105)(H,94,107)/t51-,52+,53+,54+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1

>  <InChI Key>
BJUGQFBGHVUFGJ-PJHKVYNESA-N

