
 CHEMBL291602

 78 80  0  0  0  0  0  0  0  0999 V2000
   10.3894   -2.7652  -10.7525 C   0  0  0  0  0
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   11.4332   -3.7236   -3.9373 H   0  0  0  0  0
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   10.1243    0.1146   -4.8227 H   0  0  0  0  0
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    7.7436   -6.7719   -0.9992 H   0  0  0  0  0
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    9.7679   -8.9024   -1.4157 H   0  0  0  0  0
   10.6475   -9.8107   -3.5319 H   0  0  0  0  0
    9.8517  -11.2317   -4.1398 H   0  0  0  0  0
   10.8208   -5.0139   -0.0721 H   0  0  0  0  0
    9.5617   -4.5844    1.6906 H   0  0  0  0  0
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    5.6626   -2.6694    6.0636 H   0  0  0  0  0
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  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL291602

>  <PubChem CID>
15755333

>  <Formula>
C29H35N7O7

>  <Molecular Weight>
593.641000

>  <IUPAC Name>
benzyl N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

>  <XlogP>
-0.800

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C29H35N7O7/c30-24(37)12-10-21(27(40)35-23(26(32)39)14-18-15-33-20-9-5-4-8-19(18)20)34-28(41)22(11-13-25(31)38)36-29(42)43-16-17-6-2-1-3-7-17/h1-9,15,21-23,33H,10-14,16H2,(H2,30,37)(H2,31,38)(H2,32,39)(H,34,41)(H,35,40)(H,36,42)/t21-,22-,23+/m0/s1

>  <InChI Key>
ADTZJIXSNXVBKQ-RJGXRXQPSA-N

