
 BDBM85820

112113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM85820

>  <PubChem CID>
91898995

>  <Formula>
C37H54N12O9

>  <Molecular Weight>
810.914000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C37H54N12O9/c1-21(33(55)48-26(32(39)54)14-9-15-42-37(40)41)46-29(52)20-45-36(58)31(22(2)50)49-35(57)27(17-24-12-7-4-8-13-24)47-30(53)19-43-28(51)18-44-34(56)25(38)16-23-10-5-3-6-11-23/h3-8,10-13,21-22,25-27,31,50H,9,14-20,38H2,1-2H3,(H2,39,54)(H,43,51)(H,44,56)(H,45,58)(H,46,52)(H,47,53)(H,48,55)(H,49,57)(H4,40,41,42)/t21-,22+,25-,26-,27-,31-/m0/s1

>  <InChI Key>
BCNGQUKVCLQSHA-VIXBJQNLSA-N

