
 CHEMBL3422433

102106  0  0  0  0  0  0  0  0999 V2000
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   18.2887    3.6493    3.9732 H   0  0  0  0  0
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   13.0088    6.6047   -3.3904 H   0  0  0  0  0
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   13.7960    4.7269   -4.3834 H   0  0  0  0  0
   15.3015    3.9839   -3.9593 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3422433

>  <PubChem CID>
118735610

>  <Formula>
C41H46IN9O5

>  <Molecular Weight>
871.781000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=C(C=C3)I)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=C(C=C3)I)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C41H46IN9O5/c1-24(52)48-36(22-29-23-47-32-10-5-4-9-31(29)32)40(56)51-35(20-25-13-16-30(42)17-14-25)39(55)49-33(11-6-18-46-41(44)45)38(54)50-34(37(43)53)21-26-12-15-27-7-2-3-8-28(27)19-26/h2-5,7-10,12-17,19,23,33-36,47H,6,11,18,20-22H2,1H3,(H2,43,53)(H,48,52)(H,49,55)(H,50,54)(H,51,56)(H4,44,45,46)/t33-,34+,35+,36-/m0/s1

>  <InChI Key>
CFEVUEANPOINQN-NZKHRDNMSA-N

