
 CHEMBL436253

 98101  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436253

>  <PubChem CID>
44381641

>  <Formula>
C39H45N7O7

>  <Molecular Weight>
723.831000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(1S,2S)-1-cyano-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(C#N)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N[C@H](C#N)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C39H45N7O7/c1-2-3-17-30(37(50)45-33(21-35(47)48)38(51)44-32(36(41)49)19-25-12-6-4-7-13-25)43-34(22-40)31(20-27-23-42-29-18-11-10-16-28(27)29)46-39(52)53-24-26-14-8-5-9-15-26/h4-16,18,23,30-34,42-43H,2-3,17,19-21,24H2,1H3,(H2,41,49)(H,44,51)(H,45,50)(H,46,52)(H,47,48)/t30-,31-,32-,33-,34+/m0/s1

>  <InChI Key>
CNLSXJCDLVTJMM-PJRHAEEISA-N

