
 CHEMBL3361412

 98100  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3361412

>  <PubChem CID>
118724973

>  <Formula>
C35H52N6O5

>  <Molecular Weight>
636.838000

>  <IUPAC Name>
tert-butyl N-[N'-[5-[(4-anilino-1-benzylpiperidin-4-yl)methylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(=NCCCCC(=O)NCC1(CCN(CC1)CC2=CC=CC=C2)NC3=CC=CC=C3)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NC(=NCCCCC(=O)NCC1(CCN(CC1)CC2=CC=CC=C2)NC3=CC=CC=C3)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C35H52N6O5/c1-33(2,3)45-31(43)38-30(39-32(44)46-34(4,5)6)36-22-14-13-19-29(42)37-26-35(40-28-17-11-8-12-18-28)20-23-41(24-21-35)25-27-15-9-7-10-16-27/h7-12,15-18,40H,13-14,19-26H2,1-6H3,(H,37,42)(H2,36,38,39,43,44)

>  <InChI Key>
AHHXHDPMFIEXGP-UHFFFAOYSA-N

