
 BDBM85535

108113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM85535

>  <PubChem CID>
20725594

>  <Formula>
C43H54N6O4S

>  <Molecular Weight>
751.003000

>  <IUPAC Name>
N-[3-[4-[N'-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]carbamimidoyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)CC1CCC(CC1)CN=C(C2=CC=C(C=C2)CC(C(=O)N3CCCC3)NC(=O)C(CC4=CC=CC=C4)NS(=O)(=O)C5=CC6=CC=CC=C6C=C5)N

>  <Isomeric SMILES>
CN(C)CC1CCC(CC1)CN=C(C2=CC=C(C=C2)CC(C(=O)N3CCCC3)NC(=O)C(CC4=CC=CC=C4)NS(=O)(=O)C5=CC6=CC=CC=C6C=C5)N

>  <InChI Std. ID>
InChI=1S/C43H54N6O4S/c1-48(2)30-34-16-14-33(15-17-34)29-45-41(44)36-20-18-32(19-21-36)27-40(43(51)49-24-8-9-25-49)46-42(50)39(26-31-10-4-3-5-11-31)47-54(52,53)38-23-22-35-12-6-7-13-37(35)28-38/h3-7,10-13,18-23,28,33-34,39-40,47H,8-9,14-17,24-27,29-30H2,1-2H3,(H2,44,45)(H,46,50)

>  <InChI Key>
GKKPXBHNFVDHAQ-UHFFFAOYSA-N

