
 CHEMBL524892

303305  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL524892

>  <PubChem CID>
25180498

>  <Formula>
C97H164N22O20

>  <Molecular Weight>
1958.513000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C97H164N22O20/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-40-81(124)104-48-33-29-39-72(87(129)110-69(85(102)127)36-26-30-45-98)112-88(130)70(37-27-31-46-99)111-89(131)71(38-28-32-47-100)113-90(132)73(49-59(2)3)114-91(133)74(50-60(4)5)115-93(135)76(52-64-41-43-66(122)44-42-64)108-83(126)57-106-86(128)62(8)107-96(138)79(58-120)118-94(136)78(54-80(101)123)116-92(134)75(51-61(6)7)117-97(139)84(63(9)121)119-95(137)77(109-82(125)56-103-10)53-65-55-105-68-35-25-24-34-67(65)68/h24-25,34-35,41-44,55,59-63,69-79,84,103,105,120-122H,11-23,26-33,36-40,45-54,56-58,98-100H2,1-10H3,(H2,101,123)(H2,102,127)(H,104,124)(H,106,128)(H,107,138)(H,108,126)(H,109,125)(H,110,129)(H,111,131)(H,112,130)(H,113,132)(H,114,133)(H,115,135)(H,116,134)(H,117,139)(H,118,136)(H,119,137)/t62-,63+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-/m0/s1

>  <InChI Key>
BEJMLCDPLQEJMU-SIZCXABRSA-N

