
 CHEMBL385969

137140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL385969

>  <PubChem CID>
44361729

>  <Formula>
C46H67N15O9

>  <Molecular Weight>
974.138000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-acetamido-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-aminopentanediamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(CNC(=O)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCC(=O)N)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CNC(=O)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C46H67N15O9/c1-24(2)13-31(20-51-27(6)62)57-44(68)36(15-29-18-49-22-54-29)58-39(64)21-53-46(70)40(25(3)4)61-41(65)26(5)56-43(67)35(14-28-17-52-34-10-8-7-9-32(28)34)60-45(69)37(16-30-19-50-23-55-30)59-42(66)33(47)11-12-38(48)63/h7-10,17-19,22-26,31,33,35-37,40,52H,11-16,20-21,47H2,1-6H3,(H2,48,63)(H,49,54)(H,50,55)(H,51,62)(H,53,70)(H,56,67)(H,57,68)(H,58,64)(H,59,66)(H,60,69)(H,61,65)/t26-,31-,33-,35-,36-,37-,40-/m0/s1

>  <InChI Key>
QMZGLLMQGAUZHE-KGAUIJFISA-N

