
 BDBM50287260

 97101  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50287260

>  <PubChem CID>
91934472

>  <Formula>
C38H43N9O5S2

>  <Molecular Weight>
769.940000

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

>  <XlogP>
3.3

>  <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)CCOC(=O)NCCCC(=O)NCCSCC5=CSC(=N5)CC(=N)N

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

>  <InChI Std. ID>
InChI=1S/C38H43N9O5S2/c1-25-9-7-12-27(21-25)44-37(50)46-35-36(49)47(30-14-6-5-13-29(30)34(45-35)26-10-3-2-4-11-26)18-19-52-38(51)42-16-8-15-32(48)41-17-20-53-23-28-24-54-33(43-28)22-31(39)40/h2-7,9-14,21,24,35H,8,15-20,22-23H2,1H3,(H3,39,40)(H,41,48)(H,42,51)(H2,44,46,50)/t35-/m0/s1

>  <InChI Key>
ZEZKBBUJYCNJEJ-DHUJRADRSA-N

