
 CHEMBL607103

 94 98  0  0  0  0  0  0  0  0999 V2000
   12.4366    2.5470    5.4127 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL607103

>  <PubChem CID>
11115165

>  <Formula>
C35H43N11O5

>  <Molecular Weight>
697.801000

>  <IUPAC Name>
(3R)-2-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C35H43N11O5/c1-20(47)43-29(15-24-17-39-19-42-24)34(51)46-18-22-8-3-2-7-21(22)14-30(46)33(50)44-27(11-6-12-40-35(37)38)32(49)45-28(31(36)48)13-23-16-41-26-10-5-4-9-25(23)26/h2-5,7-10,16-17,19,27-30,41H,6,11-15,18H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,49)(H4,37,38,40)/t27-,28-,29-,30+/m0/s1

>  <InChI Key>
DOONUQVQAZPUIE-GCXHJFECSA-N

