
 CHEMBL126243

 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL126243

>  <PubChem CID>
44350751

>  <Formula>
C32H37N5O5

>  <Molecular Weight>
571.678000

>  <IUPAC Name>
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
C1CC(N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26+,27+,28?/m0/s1

>  <InChI Key>
XIJHWXXXIMEHKW-JRVZRWKPSA-N

