
 CHEMBL3144503

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.5532   -5.8315   -3.9684 C   0  0  0  0  0
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    5.9151   -3.1648    1.1006 C   0  0  0  0  0
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    8.0787   -4.4984    0.2818 H   0  0  0  0  0
    8.8215   -5.0075   -2.2290 H   0  0  0  0  0
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   11.6731   -7.6177   -4.2344 H   0  0  0  0  0
   10.2265   -7.8012   -5.1834 H   0  0  0  0  0
   11.1640   -5.0250   -0.3994 H   0  0  0  0  0
   10.8820   -6.4345    1.6135 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3144503

>  <PubChem CID>
90663970

>  <Formula>
C32H35N5O4

>  <Molecular Weight>
553.663000

>  <IUPAC Name>
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-[(2-phenylacetyl)amino]pentanediamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C32H35N5O4/c33-29(38)16-15-27(36-30(39)19-23-11-5-2-6-12-23)32(41)37-28(20-24-21-35-26-14-8-7-13-25(24)26)31(40)34-18-17-22-9-3-1-4-10-22/h1-14,21,27-28,35H,15-20H2,(H2,33,38)(H,34,40)(H,36,39)(H,37,41)/t27-,28-/m0/s1

>  <InChI Key>
BCRZWUKUZGBBLX-NSOVKSMOSA-N

