
 BDBM84616

127130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84616

>  <PubChem CID>
57339782

>  <Formula>
C47H62ClN9O8

>  <Molecular Weight>
916.518000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)C)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)Cl)N

>  <Isomeric SMILES>
C[C@@H](C(=O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)N

>  <InChI Std. ID>
InChI=1S/C47H62ClN9O8/c1-26(2)41(47(65)52-27(3)29(5)58)57-44(62)38(12-8-9-21-49)54-46(64)40(24-32-25-51-37-11-7-6-10-35(32)37)56-45(63)39(23-31-15-19-34(59)20-16-31)55-42(60)28(4)53-43(61)36(50)22-30-13-17-33(48)18-14-30/h6-7,10-11,13-20,25-28,36,38-41,51,59H,8-9,12,21-24,49-50H2,1-5H3,(H,52,65)(H,53,61)(H,54,64)(H,55,60)(H,56,63)(H,57,62)/t27-,28-,36+,38-,39-,40+,41-/m0/s1

>  <InChI Key>
LBQRHIOWEQVTQJ-LERJVNOYSA-N

