
 CHEMBL3941970

105107  0  0  0  0  0  0  0  0999 V2000
   14.9031    5.1411    5.5020 C   0  0  0  0  0
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   10.1844    0.9646   -0.0670 H   0  0  0  0  0
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    4.3339    5.2060  -10.5564 H   0  0  0  0  0
    4.7471    6.3379   -9.4569 H   0  0  0  0  0
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   11.8590    2.7436   -6.4582 H   0  0  0  0  0
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   13.8223   -0.5857   -7.9650 H   0  0  0  0  0
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   17.5272   -1.0064  -10.5521 H   0  0  0  0  0
   10.4053    3.3448   -8.9327 H   0  0  0  0  0
   11.9497    3.7503   -8.6601 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3941970

>  <PubChem CID>
134146201

>  <Formula>
C34H54BrN9O7

>  <Molecular Weight>
780.766000

>  <IUPAC Name>
(2S)-2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid

>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C1(CCOC1C2=CC=C(C=C2)Br)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C1(CCOC1C2=CC=C(C=C2)Br)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C34H54BrN9O7/c1-20(2)19-25(31(48)49)42-32(50)34(14-18-51-27(34)21-10-12-22(35)13-11-21)43-29(46)26-9-6-17-44(26)30(47)24(8-3-4-15-36)41-28(45)23(37)7-5-16-40-33(38)39/h10-13,20,23-27H,3-9,14-19,36-37H2,1-2H3,(H,41,45)(H,42,50)(H,43,46)(H,48,49)(H4,38,39,40)/t23-,24-,25-,26-,27?,34?/m0/s1

>  <InChI Key>
PRIGXNBMRKIROG-XFHAQAAWSA-N

