
 CHEMBL2163917

 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2163917

>  <PubChem CID>
60170775

>  <Formula>
C33H36N6O6

>  <Molecular Weight>
612.687000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C=C(C(C1=COC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)N)C(=O)N

>  <Isomeric SMILES>
C=C([C@H](C1=COC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C33H36N6O6/c1-19(30(35)41)29(21-12-14-45-18-21)38-31(42)27(16-22-17-36-26-6-3-2-5-24(22)26)37-32(43)28-7-4-13-39(28)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-3,5-6,8-12,14,17-18,25,27-29,36,40H,1,4,7,13,15-16,34H2,(H2,35,41)(H,37,43)(H,38,42)/t25-,27-,28-,29+/m0/s1

>  <InChI Key>
AIMNNAYOYMPJBT-RDPOUHODSA-N

