
 CHEMBL3422432

102106  0  0  0  0  0  0  0  0999 V2000
    6.1563    1.7401    6.3553 C   0  0  0  0  0
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    4.1851    8.7064    0.0783 H   0  0  0  0  0
    3.2351    6.4330    0.2490 H   0  0  0  0  0
    4.1259    4.8140    1.8977 H   0  0  0  0  0
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   11.3321    6.2037   -0.0272 H   0  0  0  0  0
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   13.9343    5.2383    1.0015 H   0  0  0  0  0
   14.0622    5.0736    3.4988 H   0  0  0  0  0
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   13.6860    8.5916    2.6821 H   0  0  0  0  0
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   17.4453    7.5501    2.7074 H   0  0  0  0  0
   16.9874    9.0517    3.2674 H   0  0  0  0  0
   12.0823    3.5140   -2.3900 H   0  0  0  0  0
   11.4176    5.1049   -3.7887 H   0  0  0  0  0
   10.1512    6.8734   -1.6270 H   0  0  0  0  0
    9.2962    5.5397   -2.3750 H   0  0  0  0  0
   10.8912    8.8379   -2.9227 H   0  0  0  0  0
   11.1097   11.0112   -4.0662 H   0  0  0  0  0
   10.5724   12.4810   -5.9699 H   0  0  0  0  0
    9.1290   11.6595   -7.8122 H   0  0  0  0  0
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    8.0119    7.1668   -6.6009 H   0  0  0  0  0
    8.5466    5.6957   -4.7146 H   0  0  0  0  0
   13.7341    5.2580   -4.0479 H   0  0  0  0  0
   14.6068    6.5485   -3.2783 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3422432

>  <PubChem CID>
118735609

>  <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-[(2S)-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-KFIZHRIMSA-N

