
 CHEMBL2370238

 91 93  0  0  0  0  0  0  0  0999 V2000
    0.4570   -1.0429   -1.1785 C   0  0  0  0  0
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    8.9545   -0.4600    2.4683 H   0  0  0  0  0
    7.1098    1.7264    4.9879 H   0  0  0  0  0
    8.3735    1.7536    3.7699 H   0  0  0  0  0
    8.6968    1.0136    5.3531 H   0  0  0  0  0
    5.9859   -0.4543    5.6146 H   0  0  0  0  0
    7.5463   -1.2371    5.9484 H   0  0  0  0  0
    6.3974   -1.9524    4.8004 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2370238

>  <PubChem CID>
73353022

>  <Formula>
C32H45N5O9

>  <Molecular Weight>
643.738000

>  <IUPAC Name>
(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]piperidine-2-carboxylic acid

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)N1CCCCC1C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C32H45N5O9/c1-18(2)14-22(27(40)35-24(16-26(38)39)29(42)37-13-9-8-12-25(37)30(43)44)34-28(41)23(36-31(45)46-32(3,4)5)15-19-17-33-21-11-7-6-10-20(19)21/h6-7,10-11,17-18,22-25,33H,8-9,12-16H2,1-5H3,(H,34,41)(H,35,40)(H,36,45)(H,38,39)(H,43,44)/t22-,23-,24-,25-/m0/s1

>  <InChI Key>
NJHZSMUSWCJQQG-QORCZRPOSA-N

