
 CHEMBL406978

101103  0  0  0  0  0  0  0  0999 V2000
    6.4338    5.4719   -4.9523 C   0  0  0  0  0
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   15.8832   10.8559    1.0180 H   0  0  0  0  0
   19.0410   12.3180    0.9127 H   0  0  0  0  0
   14.3729   15.2117    0.7316 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL406978

>  <PubChem CID>
15592679

>  <Formula>
C36H47N7O10S

>  <Molecular Weight>
769.871000

>  <IUPAC Name>
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C36H47N7O10S/c1-36(2,3)53-35(52)43-27(15-20-9-11-22(44)12-10-20)32(49)39-19-29(45)40-28(16-21-18-38-24-8-6-5-7-23(21)24)34(51)41-25(13-14-54-4)33(50)42-26(31(37)48)17-30(46)47/h5-12,18,25-28,38,44H,13-17,19H2,1-4H3,(H2,37,48)(H,39,49)(H,40,45)(H,41,51)(H,42,50)(H,43,52)(H,46,47)/t25-,26-,27-,28-/m0/s1

>  <InChI Key>
BOSWYVHWZQPZMM-LJWNLINESA-N

