
 CHEMBL2181306

 80 81  0  0  0  0  0  0  0  0999 V2000
   10.6599   -1.1992    1.2084 C   0  0  0  0  0
    9.7938   -0.1460    0.5110 C   0  0  0  0  0
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    6.5579   -0.6953   -1.4130 N   0  0  0  0  0
    6.0920   -1.0068   -2.7751 C   0  0  0  0  0
    7.2792   -1.2876   -3.7147 C   0  0  0  0  0
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   10.0553    0.8477   -5.1820 N   0  0  0  0  0
    9.7687    1.6422   -6.1381 C   0  0  0  0  0
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    5.2210    1.8679    4.8798 C   0  0  0  0  0
    4.3681    3.0531    5.3130 C   0  0  0  0  0
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    4.5841    3.1356    2.9784 N   0  0  0  0  0
   10.6176   -1.0765    2.2958 H   0  0  0  0  0
   11.7084   -1.1071    0.9060 H   0  0  0  0  0
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    7.9290    1.7482    0.4086 H   0  0  0  0  0
    6.8801   -1.4803   -0.8666 H   0  0  0  0  0
    5.5093   -0.1600   -3.1571 H   0  0  0  0  0
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    8.3161    0.5671   -3.2747 H   0  0  0  0  0
    7.3437    0.6148   -4.7294 H   0  0  0  0  0
    8.9972   -0.8577   -5.9076 H   0  0  0  0  0
    9.8875   -1.0692   -4.4161 H   0  0  0  0  0
    8.3451    0.6750   -7.1566 H   0  0  0  0  0
    9.0975    1.9262   -7.9717 H   0  0  0  0  0
   11.1106    2.8947   -5.5130 H   0  0  0  0  0
    9.8987    3.5841   -6.4208 H   0  0  0  0  0
    4.2902   -1.5259   -1.0267 H   0  0  0  0  0
    3.0096   -3.6875   -2.5250 H   0  0  0  0  0
    2.8697   -5.1917   -0.4450 H   0  0  0  0  0
    4.0507   -4.1781    0.3394 H   0  0  0  0  0
    6.4294   -4.3320   -0.2582 H   0  0  0  0  0
    8.2196   -5.6736   -1.3038 H   0  0  0  0  0
    7.6516   -7.4885   -2.8936 H   0  0  0  0  0
    5.2808   -7.9607   -3.4409 H   0  0  0  0  0
    3.4788   -6.6226   -2.4217 H   0  0  0  0  0
    0.8094   -4.2884   -1.3223 H   0  0  0  0  0
    0.0901   -2.9477   -0.4858 H   0  0  0  0  0
    5.3812    1.3615    0.8905 H   0  0  0  0  0
    4.3498    1.0349    3.0914 H   0  0  0  0  0
    6.2506    2.0058    5.2268 H   0  0  0  0  0
    4.8499    0.9416    5.3334 H   0  0  0  0  0
    3.6520    2.7742    6.0930 H   0  0  0  0  0
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    3.4942    4.6017    4.0609 H   0  0  0  0  0
    4.1032    3.1122    2.0823 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2181306

>  <PubChem CID>
71455644

>  <Formula>
C26H42N8O4

>  <Molecular Weight>
530.674000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2

>  <InChI Std. ID>
InChI=1S/C26H42N8O4/c1-16(2)14-21(34-23(36)18-10-6-12-30-18)25(38)32-19(11-7-13-31-26(28)29)24(37)33-20(22(27)35)15-17-8-4-3-5-9-17/h3-5,8-9,16,18-21,30H,6-7,10-15H2,1-2H3,(H2,27,35)(H,32,38)(H,33,37)(H,34,36)(H4,28,29,31)/t18-,19-,20-,21-/m0/s1

>  <InChI Key>
AWVQBUHYVKKMTF-TUFLPTIASA-N

