
 CHEMBL386476

152158  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL386476

>  <PubChem CID>
44359078

>  <Formula>
C57H74N14O7

>  <Molecular Weight>
1067.310000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propyl]amino]-3-methylbutanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2CNC(CC3=CC=CC=C3)C(=O)N)NCC(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@@H](CN[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2CN[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C57H74N14O7/c1-35(2)51(56(77)67-37(4)53(74)70-49(27-42-31-60-34-65-42)57(78)71-23-13-18-43(71)32-62-46(52(58)73)24-39-16-9-6-10-17-39)63-28-36(3)66-54(75)47(25-40-29-61-45-20-12-11-19-44(40)45)69-55(76)48(26-41-30-59-33-64-41)68-50(72)22-21-38-14-7-5-8-15-38/h5-12,14-17,19-20,29-31,33-37,43,46-49,51,61-63H,13,18,21-28,32H2,1-4H3,(H2,58,73)(H,59,64)(H,60,65)(H,66,75)(H,67,77)(H,68,72)(H,69,76)(H,70,74)/t36-,37-,43-,46-,47-,48-,49-,51-/m0/s1

>  <InChI Key>
INSNWWDNVHAHMZ-YRAQHXCUSA-N

