
 BDBM50287271

 94 98  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50287271

>  <PubChem CID>
91934475

>  <Formula>
C37H41N9O5S2

>  <Molecular Weight>
755.913000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC(=O)NCCCC(=O)NCCSCC5=CSC(=N5)CC(=N)N)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC(=O)NCCCC(=O)NCCSCC5=CSC(=N5)CC(=N)N)C

>  <InChI Std. ID>
InChI=1S/C37H41N9O5S2/c1-23-8-5-10-25(18-23)43-36(49)45-34-35(48)46(2)29-13-4-3-12-28(29)33(44-34)24-9-6-11-27(19-24)51-37(50)41-15-7-14-31(47)40-16-17-52-21-26-22-53-32(42-26)20-30(38)39/h3-6,8-13,18-19,22,34H,7,14-17,20-21H2,1-2H3,(H3,38,39)(H,40,47)(H,41,50)(H2,43,45,49)/t34-/m0/s1

>  <InChI Key>
QBTCQFHVYOBEGS-UMSFTDKQSA-N

