
 CHEMBL406888

193196  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL406888

>  <PubChem CID>
10606411

>  <Formula>
C66H101N13O13

>  <Molecular Weight>
1284.612000

>  <IUPAC Name>
(2S)-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-phenylpropanoic acid

>  <XlogP>
8.2

>  <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=CC=C4)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=CC=C4)C(=O)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C66H101N13O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-29-55(82)92-40-53(72-44(6)80)60(85)73-49(27-23-34-70-66(67)68)58(83)77-56(42(2)3)62(87)74-50(36-46-30-32-48(81)33-31-46)59(84)78-57(43(4)5)63(88)75-51(38-47-39-69-41-71-47)64(89)79-35-24-28-54(79)61(86)76-52(65(90)91)37-45-25-20-19-21-26-45/h19-21,25-26,30-33,39,41-43,49-54,56-57,81H,7-18,22-24,27-29,34-38,40H2,1-6H3,(H,69,71)(H,72,80)(H,73,85)(H,74,87)(H,75,88)(H,76,86)(H,77,83)(H,78,84)(H,90,91)(H4,67,68,70)/t49-,50-,51-,52-,53-,54-,56-,57-/m0/s1

>  <InChI Key>
GAFOXACHWRJHSW-NGDPIIIVSA-N

