
 CHEMBL3954824

107109  0  0  0  0  0  0  0  0999 V2000
    7.6391    4.7326    5.8739 C   0  0  0  0  0
    9.0384    5.3431    5.8063 C   0  0  0  0  0
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    1.9367    4.1433   -6.7317 H   0  0  0  0  0
    1.8534    5.8041   -6.7903 H   0  0  0  0  0
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   10.7074    0.9362   -7.4128 H   0  0  0  0  0
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    9.0150    2.7036   -7.4325 H   0  0  0  0  0
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    9.1186    7.4711   -8.3668 H   0  0  0  0  0
   10.6202   -0.2569   -4.0477 H   0  0  0  0  0
   11.9126    0.1638   -4.9166 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3954824

>  <PubChem CID>
134143837

>  <Formula>
C34H54BrN11O7

>  <Molecular Weight>
808.780000

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

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
9

>  <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(CCCN=C(N)N)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](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C34H54BrN11O7/c1-19(2)18-24(30(50)51)44-31(52)34(13-17-53-26(34)20-9-11-21(35)12-10-20)45-28(48)25-8-5-16-46(25)29(49)23(7-4-15-42-33(39)40)43-27(47)22(36)6-3-14-41-32(37)38/h9-12,19,22-26H,3-8,13-18,36H2,1-2H3,(H,43,47)(H,44,52)(H,45,48)(H,50,51)(H4,37,38,41)(H4,39,40,42)/t22-,23-,24-,25-,26?,34?/m0/s1

>  <InChI Key>
LRYOSYNIIZNWRV-QILQOVKBSA-N

