
 CHEMBL223390

113116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL223390

>  <PubChem CID>
16736193

>  <Formula>
C42H54N10O7

>  <Molecular Weight>
810.957000

>  <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]-4-methoxybenzamide

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <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)OC

>  <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)OC

>  <InChI Std. ID>
InChI=1S/C42H54N10O7/c1-25(2)20-34(49-36(53)24-48-39(56)35(21-26-10-5-4-6-11-26)52-38(55)27-15-17-29(59-3)18-16-27)41(58)50-32(14-9-19-46-42(44)45)40(57)51-33(37(43)54)22-28-23-47-31-13-8-7-12-30(28)31/h4-8,10-13,15-18,23,25,32-35,47H,9,14,19-22,24H2,1-3H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t32-,33-,34-,35-/m0/s1

>  <InChI Key>
FMBLTLNNNFAUOR-BBACVFHCSA-N

