
 CHEMBL1790476

150151  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1790476

>  <PubChem CID>
56662444

>  <Formula>
C50H86N6O8

>  <Molecular Weight>
899.272000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
8.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C50H86N6O8/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-44(58)52-40(25-22-23-32-51)49(62)56-33-24-26-43(56)47(60)53-41(35-38-28-30-39(57)31-29-38)46(59)55-45(37(5)7-2)48(61)54-42(50(63)64)34-36(3)4/h28-31,36-37,40-43,45,57H,6-27,32-35,51H2,1-5H3,(H,52,58)(H,53,60)(H,54,61)(H,55,59)(H,63,64)/t37-,40+,41+,42+,43+,45+/m1/s1

>  <InChI Key>
FJOZRXHHBXJDPW-FTIUVDFJSA-N

