
 compound 6b

132133  0  0  0  0  0  0  0  0999 V2000
    2.6085    1.2378   -2.5666 C   0  0  0  0  0
    2.4286    0.9685   -1.0731 C   0  0  0  0  0
    3.0356   -0.3839   -0.6956 C   0  0  0  0  0
    2.9698    2.1154   -0.1943 C   0  0  0  0  0
    4.4824    2.3441   -0.2963 C   0  0  0  0  0
    5.0218    3.5086    0.5497 C   0  0  0  0  0
    4.7346    3.3055    2.0515 C   0  0  0  0  0
    5.4806    2.6884    2.8027 O   0  0  0  0  0
    3.5274    3.8247    2.4516 N   0  0  0  0  0
    3.0185    3.7551    3.8263 C   0  0  0  0  0
    3.6259    4.8968    4.6610 C   0  0  0  0  0
    3.4198    6.2466    4.1173 N   0  0  0  0  0
    1.4759    3.7830    3.6826 C   0  0  0  0  0
    0.9795    4.0535    2.5771 O   0  0  0  0  0
    0.6605    3.4597    4.7409 N   0  0  0  0  0
   -0.7669    3.2871    4.5136 C   0  0  0  0  0
   -1.3617    2.9951    5.8802 C   0  0  0  0  0
   -0.2024    2.3397    6.6270 C   0  0  0  0  0
    1.0162    3.1225    6.1230 C   0  0  0  0  0
    1.2028    4.3718    7.0161 C   0  0  0  0  0
    0.8633    5.5011    6.6736 O   0  0  0  0  0
    1.7571    4.1009    8.2491 N   0  0  0  0  0
    2.1023    5.1587    9.1945 C   0  0  0  0  0
    1.0939    5.2180   10.3514 C   0  0  0  0  0
   -0.2690    5.7541    9.9097 C   0  0  0  0  0
   -1.1983    5.9713   11.1046 C   0  0  0  0  0
   -2.4616    6.4857   10.5955 N   0  0  0  0  0
   -3.2224    7.1833   11.3418 C   0  0  0  0  0
   -3.0806    7.5768   12.6262 N   0  0  0  0  0
   -4.3941    7.6426   10.8528 N   0  0  0  0  0
    3.5245    4.8763    9.7319 C   0  0  0  0  0
    4.1146    3.8256    9.4928 O   0  0  0  0  0
    4.0538    5.8909   10.5029 N   0  0  0  0  0
    5.3445    5.7581   11.2040 C   0  0  0  0  0
    5.9193    7.1581   11.4266 C   0  0  0  0  0
    7.2742    7.1623   12.0860 C   0  0  0  0  0
    7.8804    6.1693   12.4562 O   0  0  0  0  0
    7.7939    8.4112   12.2777 N   0  0  0  0  0
    5.0880    5.0080   12.5282 C   0  0  0  0  0
    5.6117    3.9372   12.8235 O   0  0  0  0  0
    4.2152    5.5864   13.4080 N   0  0  0  0  0
    6.4583    3.6365    0.3136 N   0  0  0  0  0
    7.1200    4.8171    0.5607 C   0  0  0  0  0
    6.5867    5.7846    1.1023 O   0  0  0  0  0
    8.5597    4.8673    0.0183 C   0  0  0  0  0
    8.6518    5.8354   -1.1781 C   0  0  0  0  0
    7.9418    5.4313   -2.4912 C   0  0  0  0  0
    6.4138    5.4175   -2.4067 C   0  0  0  0  0
    8.3448    6.4170   -3.5965 C   0  0  0  0  0
    9.3853    5.3930    1.1097 N   0  0  0  0  0
   10.4879    4.7497    1.6289 C   0  0  0  0  0
   10.9252    3.6899    1.1977 O   0  0  0  0  0
   11.1061    5.5339    2.7752 C   0  0  0  0  0
   12.2865    4.8460    3.4666 C   0  0  0  0  0
   12.9367    5.7361    4.5537 C   0  0  0  0  0
   14.1838    5.0523    5.1432 C   0  0  0  0  0
   14.8351    5.8966    6.2395 C   0  0  0  0  0
   13.8445    6.2503    7.3431 C   0  0  0  0  0
   12.6070    6.9338    6.7769 C   0  0  0  0  0
   11.9507    6.1004    5.6784 C   0  0  0  0  0
    2.1690    2.2014   -2.8439 H   0  0  0  0  0
    2.1102    0.4617   -3.1578 H   0  0  0  0  0
    3.6635    1.2446   -2.8574 H   0  0  0  0  0
    1.3490    0.9050   -0.8820 H   0  0  0  0  0
    4.1075   -0.4262   -0.9132 H   0  0  0  0  0
    2.5554   -1.1922   -1.2571 H   0  0  0  0  0
    2.8946   -0.5888    0.3709 H   0  0  0  0  0
    2.7041    1.8839    0.8434 H   0  0  0  0  0
    2.4443    3.0430   -0.4545 H   0  0  0  0  0
    4.7442    2.5395   -1.3427 H   0  0  0  0  0
    5.0124    1.4288   -0.0100 H   0  0  0  0  0
    4.5512    4.4484    0.2310 H   0  0  0  0  0
    2.9055    4.2646    1.7809 H   0  0  0  0  0
    3.3112    2.7862    4.2456 H   0  0  0  0  0
    4.7099    4.7446    4.7281 H   0  0  0  0  0
    3.2613    4.8750    5.6854 H   0  0  0  0  0
    2.4204    6.4157    3.9885 H   0  0  0  0  0
    3.8378    6.2888    3.1859 H   0  0  0  0  0
   -0.8972    2.4322    3.8390 H   0  0  0  0  0
   -1.1988    4.1746    4.0409 H   0  0  0  0  0
   -1.6481    3.9321    6.3726 H   0  0  0  0  0
   -2.2485    2.3575    5.8240 H   0  0  0  0  0
   -0.3470    2.3791    7.7109 H   0  0  0  0  0
   -0.1227    1.2877    6.3281 H   0  0  0  0  0
    1.9332    2.5265    6.1435 H   0  0  0  0  0
    2.2025    3.2023    8.4154 H   0  0  0  0  0
    2.1414    6.1209    8.6696 H   0  0  0  0  0
    1.4769    5.8614   11.1523 H   0  0  0  0  0
    0.9710    4.2205   10.7930 H   0  0  0  0  0
   -0.7377    5.0606    9.2015 H   0  0  0  0  0
   -0.1370    6.7067    9.3813 H   0  0  0  0  0
   -0.7167    6.6650   11.8016 H   0  0  0  0  0
   -1.3686    5.0209   11.6229 H   0  0  0  0  0
   -2.1476    7.4834   13.0017 H   0  0  0  0  0
   -3.4448    8.5106   12.7794 H   0  0  0  0  0
   -4.5693    7.2210    9.9449 H   0  0  0  0  0
   -5.1690    7.4670   11.4797 H   0  0  0  0  0
    3.4619    6.6773   10.7314 H   0  0  0  0  0
    6.0206    5.1485   10.5935 H   0  0  0  0  0
    5.2434    7.7669   12.0404 H   0  0  0  0  0
    6.0177    7.6659   10.4585 H   0  0  0  0  0
    7.4360    9.2326   11.8100 H   0  0  0  0  0
    8.7278    8.4595   12.6687 H   0  0  0  0  0
    3.8036    6.4964   13.2876 H   0  0  0  0  0
    4.0922    5.1050   14.2907 H   0  0  0  0  0
    7.0110    2.7875    0.2833 H   0  0  0  0  0
    8.9073    3.8671   -0.2652 H   0  0  0  0  0
    9.7189    5.9708   -1.4038 H   0  0  0  0  0
    8.2885    6.8263   -0.8716 H   0  0  0  0  0
    8.2839    4.4327   -2.7899 H   0  0  0  0  0
    6.0322    6.2322   -1.7828 H   0  0  0  0  0
    6.0569    4.4687   -2.0072 H   0  0  0  0  0
    5.9527    5.5124   -3.3961 H   0  0  0  0  0
    8.0188    7.4345   -3.3530 H   0  0  0  0  0
    7.8902    6.1378   -4.5533 H   0  0  0  0  0
    9.4300    6.4292   -3.7364 H   0  0  0  0  0
    9.0017    6.1884    1.6075 H   0  0  0  0  0
   10.3069    5.7188    3.5001 H   0  0  0  0  0
   11.4362    6.4994    2.3724 H   0  0  0  0  0
   13.0443    4.5871    2.7157 H   0  0  0  0  0
   11.9533    3.8979    3.9077 H   0  0  0  0  0
   13.2644    6.6689    4.0736 H   0  0  0  0  0
   14.9193    4.8683    4.3512 H   0  0  0  0  0
   13.9112    4.0738    5.5584 H   0  0  0  0  0
   15.6843    5.3536    6.6700 H   0  0  0  0  0
   15.2361    6.8188    5.8009 H   0  0  0  0  0
   13.5478    5.3389    7.8765 H   0  0  0  0  0
   14.3248    6.9077    8.0767 H   0  0  0  0  0
   11.8846    7.1146    7.5809 H   0  0  0  0  0
   12.8841    7.9150    6.3717 H   0  0  0  0  0
   11.5355    5.1841    6.1168 H   0  0  0  0  0
   11.1086    6.6757    5.2803 H   0  0  0  0  0
  1  2  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 64  1  0  0  0
  3 65  1  0  0  0
  3 66  1  0  0  0
  3 67  1  0  0  0
  4  5  1  0  0  0
  4 68  1  0  0  0
  4 69  1  0  0  0
  5  6  1  0  0  0
  5 70  1  0  0  0
  5 71  1  0  0  0
  6 42  1  0  0  0
  6  7  1  0  0  0
  6 72  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 74  1  0  0  0
 11 12  1  0  0  0
 11 75  1  0  0  0
 11 76  1  0  0  0
 12 77  1  0  0  0
 12 78  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 79  1  0  0  0
 16 80  1  0  0  0
 17 18  1  0  0  0
 17 81  1  0  0  0
 17 82  1  0  0  0
 18 19  1  0  0  0
 18 83  1  0  0  0
 18 84  1  0  0  0
 19 20  1  0  0  0
 19 85  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 86  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 87  1  0  0  0
 24 25  1  0  0  0
 24 88  1  0  0  0
 24 89  1  0  0  0
 25 26  1  0  0  0
 25 90  1  0  0  0
 25 91  1  0  0  0
 26 27  1  0  0  0
 26 92  1  0  0  0
 26 93  1  0  0  0
 27 28  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 94  1  0  0  0
 29 95  1  0  0  0
 30 96  1  0  0  0
 30 97  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 98  1  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34 99  1  0  0  0
 35 36  1  0  0  0
 35100  1  0  0  0
 35101  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38102  1  0  0  0
 38103  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41104  1  0  0  0
 41105  1  0  0  0
 42 43  1  0  0  0
 42106  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 50  1  0  0  0
 45 46  1  0  0  0
 45107  1  0  0  0
 46 47  1  0  0  0
 46108  1  0  0  0
 46109  1  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 47110  1  0  0  0
 48111  1  0  0  0
 48112  1  0  0  0
 48113  1  0  0  0
 49114  1  0  0  0
 49115  1  0  0  0
 49116  1  0  0  0
 50 51  1  0  0  0
 50117  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 54  1  0  0  0
 53118  1  0  0  0
 53119  1  0  0  0
 54 55  1  0  0  0
 54120  1  0  0  0
 54121  1  0  0  0
 55 60  1  0  0  0
 55 56  1  0  0  0
 55122  1  0  0  0
 56 57  1  0  0  0
 56123  1  0  0  0
 56124  1  0  0  0
 57 58  1  0  0  0
 57125  1  0  0  0
 57126  1  0  0  0
 58 59  1  0  0  0
 58127  1  0  0  0
 58128  1  0  0  0
 59 60  1  0  0  0
 59129  1  0  0  0
 59130  1  0  0  0
 60131  1  0  0  0
 60132  1  0  0  0
M  END

>  <Chemical Name>
compound 6b

>  <PubChem CID>
91623353

>  <Formula>
C40H72N12O8

>  <Molecular Weight>
849.092000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-5-methylhexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CCC(C(=O)NC(CN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC(C)C)NC(=O)CCC2CCCCC2

>  <Isomeric SMILES>
CC(C)CC[C@@H](C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CCC2CCCCC2

>  <InChI Std. ID>
InChI=1S/C40H72N12O8/c1-23(2)14-16-27(48-37(58)29(20-24(3)4)47-33(54)17-15-25-10-6-5-7-11-25)36(57)51-30(22-41)39(60)52-19-9-13-31(52)38(59)49-26(12-8-18-46-40(44)45)35(56)50-28(34(43)55)21-32(42)53/h23-31H,5-22,41H2,1-4H3,(H2,42,53)(H2,43,55)(H,47,54)(H,48,58)(H,49,59)(H,50,56)(H,51,57)(H4,44,45,46)/t26-,27-,28-,29-,30-,31-/m0/s1

>  <InChI Key>
KAFZOLYKKCWUBI-HPMAGDRPSA-N

