
 CHEMBL3288289

103109  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3288289

>  <PubChem CID>
86298539

>  <Formula>
C40H49N9O4S

>  <Molecular Weight>
751.951000

>  <IUPAC Name>
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(1-benzothiophen-2-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC5=CC=CC=C5S4)C(=O)NC(CCCCN)C(=O)N6CCN(CC6)C7=CC=NC=C7

>  <Isomeric SMILES>
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC5=CC=CC=C5S4)C(=O)N[C@@H](CCCCN)C(=O)N6CCN(CC6)C7=CC=NC=C7

>  <InChI Std. ID>
InChI=1S/C40H49N9O4S/c41-16-6-5-10-34(38(51)47-23-21-46(22-24-47)30-12-17-42-18-13-30)43-37(50)35(26-32-25-28-7-2-4-11-36(28)54-32)45-39(52)48-19-14-31(15-20-48)49-27-29-8-1-3-9-33(29)44-40(49)53/h1-4,7-9,11-13,17-18,25,31,34-35H,5-6,10,14-16,19-24,26-27,41H2,(H,43,50)(H,44,53)(H,45,52)/t34-,35+/m0/s1

>  <InChI Key>
ABEOUDUTXXUZON-OIDHKYIRSA-N

