
 CHEMBL1689567

110111  0  0  0  0  0  0  0  0999 V2000
    1.1988    0.1003   -3.0934 C   0  0  0  0  0
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   13.1457    6.2485   -3.1953 H   0  0  0  0  0
    3.0491    3.2902   -5.0776 H   0  0  0  0  0
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    5.6011    4.4221   -6.4957 H   0  0  0  0  0
    5.8586    6.1063   -6.0927 H   0  0  0  0  0
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    5.3179    7.9248   -7.9912 H   0  0  0  0  0
    3.7653    7.1834   -8.4187 H   0  0  0  0  0
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    3.1669    3.8111   -7.2438 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1689567

>  <PubChem CID>
51349580

>  <Formula>
C36H58N10O6

>  <Molecular Weight>
726.924000

>  <IUPAC Name>
(2S,3S)-N-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CC(C)C)NC(=O)CC1=CNC2=CC=CC=C21

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CC1=CNC2=CC=CC=C21

>  <InChI Std. ID>
InChI=1S/C36H58N10O6/c1-7-22(6)31(46-34(51)28(16-21(4)5)44-29(47)17-23-18-41-25-12-9-8-11-24(23)25)35(52)42-19-30(48)43-26(13-10-14-40-36(38)39)33(50)45-27(32(37)49)15-20(2)3/h8-9,11-12,18,20-22,26-28,31,41H,7,10,13-17,19H2,1-6H3,(H2,37,49)(H,42,52)(H,43,48)(H,44,47)(H,45,50)(H,46,51)(H4,38,39,40)/t22-,26-,27-,28-,31-/m0/s1

>  <InChI Key>
FSOAHJSMZPPPED-NUCSNEOGSA-N

