
 CHEMBL226537

112115  0  0  0  0  0  0  0  0999 V2000
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   12.0646   -3.7421    0.1108 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL226537

>  <PubChem CID>
16735567

>  <Formula>
C41H52N10O9

>  <Molecular Weight>
828.928000

>  <IUPAC Name>
N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4,5-trihydroxybenzamide

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C4=CC(=C(C(=C4)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C41H52N10O9/c1-22(2)15-30(48-34(54)21-47-38(58)31(16-23-9-4-3-5-10-23)51-37(57)24-18-32(52)35(55)33(53)19-24)40(60)49-28(13-8-14-45-41(43)44)39(59)50-29(36(42)56)17-25-20-46-27-12-7-6-11-26(25)27/h3-7,9-12,18-20,22,28-31,46,52-53,55H,8,13-17,21H2,1-2H3,(H2,42,56)(H,47,58)(H,48,54)(H,49,60)(H,50,59)(H,51,57)(H4,43,44,45)/t28-,29-,30-,31-/m0/s1

>  <InChI Key>
BDRNPRXVBPXHAU-ORYMTKCHSA-N

