
 CHEMBL410615

145148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL410615

>  <PubChem CID>
44361838

>  <Formula>
C51H71N13O10

>  <Molecular Weight>
1026.210000

>  <IUPAC Name>
(2S)-N-[(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]-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]pentanediamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <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(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C

>  <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](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C51H71N13O10/c1-28(2)19-36(25-54-31(6)65)60-49(72)42(22-35-24-53-27-57-35)61-44(68)26-56-51(74)45(29(3)4)64-46(69)30(5)58-48(71)41(21-34-23-55-38-16-12-11-15-37(34)38)63-47(70)39(17-18-43(52)67)62-50(73)40(59-32(7)66)20-33-13-9-8-10-14-33/h8-16,23-24,27-30,36,39-42,45,55H,17-22,25-26H2,1-7H3,(H2,52,67)(H,53,57)(H,54,65)(H,56,74)(H,58,71)(H,59,66)(H,60,72)(H,61,68)(H,62,73)(H,63,70)(H,64,69)/t30-,36-,39-,40+,41-,42-,45-/m0/s1

>  <InChI Key>
WTKUIJOWPBUNLP-RGHKRINMSA-N

