
 CHEMBL293026

114118  0  0  0  0  0  0  0  0999 V2000
    2.0221    0.2367   -1.6050 C   0  0  0  0  0
    1.9657    1.5580   -0.8364 C   0  0  0  0  0
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   13.6765    5.3413    1.5128 H   0  0  0  0  0
   14.3129    5.1871   -1.4985 H   0  0  0  0  0
   13.1190    4.2258   -0.6678 H   0  0  0  0  0
   13.8129    2.4269    0.9624 H   0  0  0  0  0
   15.5649    0.7672    1.4980 H   0  0  0  0  0
   17.8768    1.0735    0.6557 H   0  0  0  0  0
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   16.7062    4.7146   -1.2826 H   0  0  0  0  0
   15.0735    6.5443    2.8193 H   0  0  0  0  0
   16.4072    7.4614    2.1770 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL293026

>  <PubChem CID>
14991575

>  <Formula>
C44H52N8O10

>  <Molecular Weight>
852.946000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-6-[(5-hydroxy-1H-indole-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)C3=CC4=C(N3)C=CC(=C4)O)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCNC(=O)C3=CC4=C(N3)C=CC(=C4)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C44H52N8O10/c1-44(2,3)62-43(61)52-35(22-27-24-47-31-14-8-7-13-29(27)31)41(59)49-32(15-9-10-18-46-39(57)34-21-26-20-28(53)16-17-30(26)48-34)40(58)51-36(23-37(54)55)42(60)50-33(38(45)56)19-25-11-5-4-6-12-25/h4-8,11-14,16-17,20-21,24,32-33,35-36,47-48,53H,9-10,15,18-19,22-23H2,1-3H3,(H2,45,56)(H,46,57)(H,49,59)(H,50,60)(H,51,58)(H,52,61)(H,54,55)/t32-,33-,35-,36-/m0/s1

>  <InChI Key>
ACWHYMXOCYJYPG-IZVAWUQISA-N

