
 CHEMBL409598

154160  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL409598

>  <PubChem CID>
9988765

>  <Formula>
C58H74N14O8

>  <Molecular Weight>
1095.320000

>  <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-[(2-methyl-2-phenylpropanoyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

>  <XlogP>
4.0

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

>  <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)C(C)(C)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C58H74N14O8/c1-34(2)49(55(78)67-35(3)51(74)69-48(27-41-30-61-33-65-41)56(79)72-23-15-20-42(72)31-63-45(50(59)73)24-37-16-9-7-10-17-37)71-52(75)36(4)66-53(76)46(25-38-28-62-44-22-14-13-21-43(38)44)68-54(77)47(26-40-29-60-32-64-40)70-57(80)58(5,6)39-18-11-8-12-19-39/h7-14,16-19,21-22,28-30,32-36,42,45-49,62-63H,15,20,23-27,31H2,1-6H3,(H2,59,73)(H,60,64)(H,61,65)(H,66,76)(H,67,78)(H,68,77)(H,69,74)(H,70,80)(H,71,75)/t35-,36+,42-,45+,46+,47+,48+,49+/m1/s1

>  <InChI Key>
WFFZIWVAARGKTO-LJOUGXQPSA-N

