
 CHEMBL179246

 88 91  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL179246

>  <PubChem CID>
44388171

>  <Formula>
C35H43N5O5

>  <Molecular Weight>
613.759000

>  <IUPAC Name>
(2S)-1-[2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C(=C1CC(C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)N)N)C)C)O

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1CC(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)N)C)C)O

>  <InChI Std. ID>
InChI=1S/C35H43N5O5/c1-21-17-31(41)23(3)22(2)26(21)20-27(36)35(45)40-16-10-15-30(40)34(44)39-29(19-25-13-8-5-9-14-25)33(43)38-28(32(37)42)18-24-11-6-4-7-12-24/h4-9,11-14,17,27-30,41H,10,15-16,18-20,36H2,1-3H3,(H2,37,42)(H,38,43)(H,39,44)/t27?,28-,29-,30-/m0/s1

>  <InChI Key>
BDMYIPNSEIOOMG-UOOFWSDHSA-N

