
 CHEMBL3311294

122123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3311294

>  <PubChem CID>
118707162

>  <Formula>
C43H65N5O9

>  <Molecular Weight>
796.019000

>  <IUPAC Name>
(2S,3R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(C(C)OC(C)(C)C)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C43H65N5O9/c1-26(2)22-31(44-38(51)34(25-30-20-16-13-17-21-30)47-41(55)57-43(9,10)11)36(49)46-33(24-29-18-14-12-15-19-29)37(50)45-32(23-27(3)4)39(52)48-35(40(53)54)28(5)56-42(6,7)8/h12-21,26-28,31-35H,22-25H2,1-11H3,(H,44,51)(H,45,50)(H,46,49)(H,47,55)(H,48,52)(H,53,54)/t28-,31-,32-,33+,34+,35+/m1/s1

>  <InChI Key>
CBPNFNAFFDJLMO-WWBXDGBDSA-N

