
 CHEMBL3311035

106107  0  0  0  0  0  0  0  0999 V2000
    2.5170    5.8365    3.4080 C   0  0  0  0  0
    3.9044    6.1730    2.8468 C   0  0  0  0  0
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    6.9981   -2.4040    0.0189 H   0  0  0  0  0
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   10.9770    6.5202   -0.1598 H   0  0  0  0  0
    9.5234    6.0860   -1.0499 H   0  0  0  0  0
    8.6799    7.5679   -2.8596 H   0  0  0  0  0
    8.5310    9.9053   -3.6407 H   0  0  0  0  0
   10.2018   11.5820   -2.8981 H   0  0  0  0  0
   12.0379   10.9092   -1.3714 H   0  0  0  0  0
   12.2031    8.5824   -0.5803 H   0  0  0  0  0
   13.2897    5.8525   -1.1452 H   0  0  0  0  0
   15.4166    7.6277   -4.9608 H   0  0  0  0  0
   15.0401    7.4306   -6.6632 H   0  0  0  0  0
   15.0938    6.0116   -5.5910 H   0  0  0  0  0
   11.4241    6.7042   -6.3486 H   0  0  0  0  0
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   12.7154    7.1786   -7.4747 H   0  0  0  0  0
   11.8508    8.8080   -4.9901 H   0  0  0  0  0
   13.1862    9.3007   -6.0528 H   0  0  0  0  0
   13.4328    9.1316   -4.3021 H   0  0  0  0  0
  1  2  1  0  0  0
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 51106  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3311035

>  <PubChem CID>
118706968

>  <Formula>
C38H55N5O8

>  <Molecular Weight>
709.885000

>  <IUPAC Name>
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoic acid

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C38H55N5O8/c1-23(2)19-28(32(44)39-25(5)36(48)49)40-34(46)30(21-26-15-11-9-12-16-26)42-33(45)29(20-24(3)4)41-35(47)31(22-27-17-13-10-14-18-27)43-37(50)51-38(6,7)8/h9-18,23-25,28-31H,19-22H2,1-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)(H,43,50)(H,48,49)/t25-,28+,29+,30-,31-/m0/s1

>  <InChI Key>
BVHZVYIIPTXTNA-KAVNOODHSA-N

