
 CHEMBL3351062

100103  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3351062

>  <PubChem CID>
118719290

>  <Formula>
C39H49N5O7

>  <Molecular Weight>
699.849000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC(C(=O)N(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC(C)(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC4=CC=CC=C43)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N(C)[C@H](CC1=CNC2=CC=CC=C21)C(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C39H49N5O7/c1-6-7-18-31(37(49)44(5)33(38(50)51-39(2,3)4)21-26-23-41-30-19-11-10-17-28(26)30)42-36(48)32(22-34(45)46)43-35(47)29(40)20-25-15-12-14-24-13-8-9-16-27(24)25/h8-17,19,23,29,31-33,41H,6-7,18,20-22,40H2,1-5H3,(H,42,48)(H,43,47)(H,45,46)/t29-,31-,32-,33+/m0/s1

>  <InChI Key>
AKMAQRSSWLEOTI-DMBLRCPMSA-N

