
 CHEMBL429542

155161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL429542

>  <PubChem CID>
10057033

>  <Formula>
C58H74N14O9

>  <Molecular Weight>
1111.319000

>  <IUPAC Name>
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-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-(4-methoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <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)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CCC7=CC=C(C=C7)OC

>  <Isomeric SMILES>
C[C@@H](C(=O)N[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=C(C=C7)OC

>  <InChI Std. ID>
InChI=1S/C58H74N14O9/c1-34(2)51(57(79)67-35(3)53(75)70-49(27-41-30-61-33-65-41)58(80)72-23-11-14-42(72)31-63-46(52(59)74)24-38-12-7-6-8-13-38)71-54(76)36(4)66-55(77)47(25-39-28-62-45-16-10-9-15-44(39)45)69-56(78)48(26-40-29-60-32-64-40)68-50(73)22-19-37-17-20-43(81-5)21-18-37/h6-10,12-13,15-18,20-21,28-30,32-36,42,46-49,51,62-63H,11,14,19,22-27,31H2,1-5H3,(H2,59,74)(H,60,64)(H,61,65)(H,66,77)(H,67,79)(H,68,73)(H,69,78)(H,70,75)(H,71,76)/t35-,36+,42-,46+,47+,48+,49+,51+/m1/s1

>  <InChI Key>
HOAKHYNYLSFYJI-MEYQZQHLSA-N

