
 CHEMBL3760037

291293  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3760037

>  <PubChem CID>
126558989

>  <Formula>
C92H159N17O23

>  <Molecular Weight>
1871.380000

>  <IUPAC Name>
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C)(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C)(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C92H159N17O23/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-35-80(111)99-39-42-122-44-46-124-48-50-126-52-54-128-56-58-130-60-62-132-64-63-131-61-59-129-57-55-127-53-51-125-49-47-123-45-43-121-41-36-81(112)108-92(4,5)89(120)107-77(67-71-30-22-19-23-31-71)86(117)105-75(65-69(2)3)84(115)106-76(66-70-28-20-18-21-29-70)85(116)103-73(33-26-38-101-91(97)98)88(119)109-40-27-34-78(109)87(118)102-72(32-25-37-100-90(95)96)83(114)104-74(82(94)113)68-79(93)110/h18-23,28-31,69,72-78H,6-17,24-27,32-68H2,1-5H3,(H2,93,110)(H2,94,113)(H,99,111)(H,102,118)(H,103,116)(H,104,114)(H,105,117)(H,106,115)(H,107,120)(H,108,112)(H4,95,96,100)(H4,97,98,101)/t72-,73-,74-,75-,76-,77-,78-/m0/s1

>  <InChI Key>
ZBCRTODNNIGSBA-LJUFUZSFSA-N

