
 CHEMBL3758845

260262  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3758845

>  <PubChem CID>
127027325

>  <Formula>
C85H146N18O11

>  <Molecular Weight>
1596.218000

>  <IUPAC Name>
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[hexadecyl-[2-(hexadecylamino)-2-oxoethyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

>  <XlogP>
13.1

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCNC(=O)CN(CCCCCCCCCCCCCCCC)CC(=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>
CCCCCCCCCCCCCCCCNC(=O)CN(CCCCCCCCCCCCCCCC)CC(=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/C85H146N18O11/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39-51-92-73(105)60-102(54-40-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-74(106)101-85(5,6)82(114)100-70(58-64-46-37-34-38-47-64)79(111)98-68(56-62(3)4)77(109)99-69(57-63-44-35-33-36-45-63)78(110)96-66(49-42-53-94-84(90)91)81(113)103-55-43-50-71(103)80(112)95-65(48-41-52-93-83(88)89)76(108)97-67(75(87)107)59-72(86)104/h33-38,44-47,62,65-71H,7-32,39-43,48-61H2,1-6H3,(H2,86,104)(H2,87,107)(H,92,105)(H,95,112)(H,96,110)(H,97,108)(H,98,111)(H,99,109)(H,100,114)(H,101,106)(H4,88,89,93)(H4,90,91,94)/t65-,66-,67-,68-,69-,70-,71-/m0/s1

>  <InChI Key>
JQNXGWPBDJPKJI-WGSYXVSUSA-N

