
 CHEMBL402669

199203  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL402669

>  <PubChem CID>
44340064

>  <Formula>
C70H103N13O13

>  <Molecular Weight>
1334.672000

>  <IUPAC Name>
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-1-ylpropanoic acid

>  <XlogP>
9.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC5=CC=CC=C54)C(=O)O)NC(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@H](CC4=CC=CC5=CC=CC=C54)C(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C70H103N13O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-31-59(86)96-42-57(76-46(6)84)64(89)77-53(29-23-36-74-70(71)72)62(87)81-60(44(2)3)66(91)78-54(38-47-32-34-51(85)35-33-47)63(88)82-61(45(4)5)67(92)79-55(40-50-41-73-43-75-50)68(93)83-37-24-30-58(83)65(90)80-56(69(94)95)39-49-27-22-26-48-25-20-21-28-52(48)49/h20-22,25-28,32-35,41,43-45,53-58,60-61,85H,7-19,23-24,29-31,36-40,42H2,1-6H3,(H,73,75)(H,76,84)(H,77,89)(H,78,91)(H,79,92)(H,80,90)(H,81,87)(H,82,88)(H,94,95)(H4,71,72,74)/t53-,54-,55-,56+,57-,58-,60-,61-/m0/s1

>  <InChI Key>
DZFNZWQGZFYCMN-JTXXMHATSA-N

