
 CHEMBL2334768

 84 88  0  0  0  0  0  0  0  0999 V2000
    2.2515    0.8198   -2.0467 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2334768

>  <PubChem CID>
71605420

>  <Formula>
C35H38N6O5

>  <Molecular Weight>
622.726000

>  <IUPAC Name>
(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=C(C(C1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCN(C4)C(=O)C(CC5=CC=C(C=C5)O)N)C(=O)N

>  <Isomeric SMILES>
C=C([C@H](C1=CC=CC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H]4CCN(C4)C(=O)[C@H](CC5=CC=C(C=C5)O)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C35H38N6O5/c1-21(32(37)43)31(23-7-3-2-4-8-23)40-34(45)30(18-25-19-38-29-10-6-5-9-27(25)29)39-33(44)24-15-16-41(20-24)35(46)28(36)17-22-11-13-26(42)14-12-22/h2-14,19,24,28,30-31,38,42H,1,15-18,20,36H2,(H2,37,43)(H,39,44)(H,40,45)/t24-,28-,30-,31+/m0/s1

>  <InChI Key>
AGAQXKAFDAOXKW-GLWIQRGKSA-N

