
 CHEMBL3890335

103105  0  0  0  0  0  0  0  0999 V2000
   14.3373    5.3619   -6.7478 C   0  0  0  0  0
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    8.5730    0.0132    6.1873 H   0  0  0  0  0
    9.9241   -0.8395    6.4893 H   0  0  0  0  0
    7.2738    2.6471    2.8322 H   0  0  0  0  0
    7.9128    1.1730    3.0802 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3890335

>  <PubChem CID>
134136231

>  <Formula>
C34H54BrN7O7

>  <Molecular Weight>
752.752000

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

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
7

>  <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(CCCCN)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](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C34H54BrN7O7/c1-21(2)20-26(32(46)47)40-33(48)34(15-19-49-28(34)22-11-13-23(35)14-12-22)41-30(44)27-10-7-18-42(27)31(45)25(9-4-6-17-37)39-29(43)24(38)8-3-5-16-36/h11-14,21,24-28H,3-10,15-20,36-38H2,1-2H3,(H,39,43)(H,40,48)(H,41,44)(H,46,47)/t24-,25-,26-,27-,28?,34?/m0/s1

>  <InChI Key>
DJSRXHVXZKWCQM-NTBXWRTMSA-N

