
 CHEMBL440431

119122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL440431

>  <PubChem CID>
16735542

>  <Formula>
C44H57N11O7

>  <Molecular Weight>
852.010000

>  <IUPAC Name>
4-(acetamidomethyl)-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]benzamide

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
10

>  <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)CNC(=O)C

>  <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)CNC(=O)C

>  <InChI Std. ID>
InChI=1S/C44H57N11O7/c1-26(2)20-36(43(62)53-34(14-9-19-48-44(46)47)42(61)54-35(39(45)58)22-31-24-50-33-13-8-7-12-32(31)33)52-38(57)25-51-41(60)37(21-28-10-5-4-6-11-28)55-40(59)30-17-15-29(16-18-30)23-49-27(3)56/h4-8,10-13,15-18,24,26,34-37,50H,9,14,19-23,25H2,1-3H3,(H2,45,58)(H,49,56)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H4,46,47,48)/t34-,35-,36-,37-/m0/s1

>  <InChI Key>
AUDHYEXWYCFYNQ-BQYLNSIHSA-N

