
 CHEMBL171310

 86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL171310

>  <PubChem CID>
44382620

>  <Formula>
C33H43N5O5

>  <Molecular Weight>
589.737000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2S)-1-[(3R)-3-benzyl-5-oxopiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CC(NC(=O)C1)CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1C[C@H](NC(=O)C1)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C33H43N5O5/c1-21(2)15-28(31(41)38-19-24(35-29(39)20-38)16-22-11-7-6-8-12-22)36-30(40)27(37-32(42)43-33(3,4)5)17-23-18-34-26-14-10-9-13-25(23)26/h6-14,18,21,24,27-28,34H,15-17,19-20H2,1-5H3,(H,35,39)(H,36,40)(H,37,42)/t24-,27+,28+/m1/s1

>  <InChI Key>
NKQUZOWPOCJXRE-KGPYPHOUSA-N

