
 BDBM50287261

 95 99  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50287261

>  <PubChem CID>
91934473

>  <Formula>
C37H43N9O4S2

>  <Molecular Weight>
741.930000

>  <IUPAC Name>
2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethyl N-[3-[2-[[2-(2-amino-2-iminoethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]propyl]carbamate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CCOC(=O)NCCCNCCSCC4=CSC(=N4)CC(=N)N)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)CCOC(=O)NCCCNCCSCC4=CSC(=N4)CC(=N)N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C37H43N9O4S2/c1-46-30-14-6-5-13-29(30)33(26-10-3-2-4-11-26)44-34(35(46)47)45-36(48)43-27-12-7-9-25(21-27)15-19-50-37(49)41-17-8-16-40-18-20-51-23-28-24-52-32(42-28)22-31(38)39/h2-7,9-14,21,24,34,40H,8,15-20,22-23H2,1H3,(H3,38,39)(H,41,49)(H2,43,45,48)/t34-/m0/s1

>  <InChI Key>
NPJYROYAOWMRGW-UMSFTDKQSA-N

