
 CHEMBL2440119

107108  0  0  0  0  0  0  0  0999 V2000
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   12.3434    4.6952    0.3020 H   0  0  0  0  0
   13.9463    6.3545    2.1991 H   0  0  0  0  0
   10.9797    5.4957    2.2380 H   0  0  0  0  0
   11.5552    7.1022    1.8927 H   0  0  0  0  0
   10.8977    4.6272    4.5155 H   0  0  0  0  0
   10.7738    5.1637    6.9042 H   0  0  0  0  0
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   11.1777    6.7352    8.4712 H   0  0  0  0  0
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    5.8472    5.4645    7.7971 H   0  0  0  0  0
    3.1990    1.2260    5.5182 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2440119

>  <PubChem CID>
72711815

>  <Formula>
C33H54N12O8

>  <Molecular Weight>
746.871000

>  <IUPAC Name>
(1R,2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C(C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C33H54N12O8/c1-17(46)26(41-18(2)47)31(53)44-24(9-5-15-40-33(37)38)29(51)42-22-7-3-6-21(22)28(50)43-23(8-4-14-39-32(35)36)30(52)45-25(27(34)49)16-19-10-12-20(48)13-11-19/h10-13,17,21-26,46,48H,3-9,14-16H2,1-2H3,(H2,34,49)(H,41,47)(H,42,51)(H,43,50)(H,44,53)(H,45,52)(H4,35,36,39)(H4,37,38,40)/t17-,21-,22+,23+,24+,25+,26+/m1/s1

>  <InChI Key>
DVFMZXMRSBGZSI-MPAKYALESA-N

