
 CHEMBL3338697

276280  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3338697

>  <PubChem CID>
118715474

>  <Formula>
C93H146N18O19

>  <Molecular Weight>
1820.298000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]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-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
9.2

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NC(C(C)C)C(=O)NC(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)NC(CCCN=C(N)N)C(=O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[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[C@@H](CCCN=C(N)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C93H146N18O19/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-35-74(117)106-75(54(6)7)87(125)107-76(55(8)9)88(126)110-79(59(13)114)91(129)105-72(47-53(4)5)92(130)111-45-30-34-73(111)86(124)102-68(46-52(2)3)83(121)101-71(50-62-51-98-66-32-28-27-31-65(62)66)82(120)99-56(10)81(119)108-77(57(11)112)89(127)104-70(49-61-38-42-64(116)43-39-61)85(123)109-78(58(12)113)90(128)103-69(48-60-36-40-63(115)41-37-60)84(122)100-67(80(94)118)33-29-44-97-93(95)96/h27-28,31-32,36-43,51-59,67-73,75-79,98,112-116H,14-26,29-30,33-35,44-50H2,1-13H3,(H2,94,118)(H,99,120)(H,100,122)(H,101,121)(H,102,124)(H,103,128)(H,104,127)(H,105,129)(H,106,117)(H,107,125)(H,108,119)(H,109,123)(H,110,126)(H4,95,96,97)/t56-,57+,58+,59+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79-/m0/s1

>  <InChI Key>
BZUVEUCLCCDEMI-LANGUFOMSA-N

