
 CHEMBL3736089

114115  0  0  0  0  0  0  0  0999 V2000
    2.1650    5.5437   -4.5153 C   0  0  0  0  0
    2.7402    6.7005   -3.6854 C   0  0  0  0  0
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    4.6193   10.6321   -3.0434 N   0  0  0  0  0
    4.1704   12.0186   -3.1347 C   0  0  0  0  0
    3.9505   12.5437   -1.7080 C   0  0  0  0  0
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    5.2554   12.8253   -3.8730 C   0  0  0  0  0
    6.4256   12.4600   -3.9692 O   0  0  0  0  0
    4.8640   14.0385   -4.3639 N   0  0  0  0  0
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    9.1618    3.9005   -1.6315 H   0  0  0  0  0
   11.4066    8.8129   -0.5372 H   0  0  0  0  0
   11.4770    8.8932    1.2124 H   0  0  0  0  0
    9.9284    8.5515    0.4556 H   0  0  0  0  0
   11.8961    7.8582    2.8802 H   0  0  0  0  0
   13.5853    6.7764    4.4379 H   0  0  0  0  0
   13.5246    5.3299    3.4668 H   0  0  0  0  0
   11.6339    3.7892    3.6577 H   0  0  0  0  0
    9.6455    3.0716    4.9215 H   0  0  0  0  0
    8.5825    4.6044    6.5584 H   0  0  0  0  0
    9.5254    6.8695    6.9235 H   0  0  0  0  0
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   14.3477    7.0698    1.3360 H   0  0  0  0  0
   15.3517    8.9825    0.4403 H   0  0  0  0  0
   15.7523   11.2828    2.4344 H   0  0  0  0  0
   14.6607   11.3175    1.0526 H   0  0  0  0  0
   16.6274   10.9093   -0.4839 H   0  0  0  0  0
   17.7026   10.9371    0.9076 H   0  0  0  0  0
   16.9722   13.3011    1.4115 H   0  0  0  0  0
   15.9265   13.2434   -0.0302 H   0  0  0  0  0
   18.6920   14.6680   -1.4351 H   0  0  0  0  0
   17.1081    9.2013    2.8509 H   0  0  0  0  0
   19.8325    5.8946    2.4308 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3736089

>  <PubChem CID>
127034940

>  <Formula>
C40H55N7O11S

>  <Molecular Weight>
841.978000

>  <IUPAC Name>
(5S)-6-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(oxaloamino)-6-oxohexanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCC(=O)O)NC(=O)C(=O)O

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCC(=O)O)NC(=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C40H55N7O11S/c1-24(2)20-29(36(53)44-27(34(41)51)18-19-59-4)43-32(48)23-42-37(54)31(22-26-14-9-6-10-15-26)47(3)39(56)30(21-25-12-7-5-8-13-25)46-35(52)28(16-11-17-33(49)50)45-38(55)40(57)58/h5-10,12-15,24,27-31H,11,16-23H2,1-4H3,(H2,41,51)(H,42,54)(H,43,48)(H,44,53)(H,45,55)(H,46,52)(H,49,50)(H,57,58)/t27-,28-,29-,30-,31-/m0/s1

>  <InChI Key>
OIOBHNMERCGTHT-QKUYTOGTSA-N

