
 BDBM81891

112117  0  0  0  0  0  0  0  0999 V2000
    9.5546    1.5621    0.7089 C   0  0  0  0  0
    8.0804    1.8278    0.9828 C   0  0  0  0  0
    7.4814    0.9753    2.1295 C   0  0  0  0  0
    8.2044    1.2669    3.4544 C   0  0  0  0  0
    5.9445    1.2268    2.2022 C   0  0  0  0  0
    5.0319    0.2994    1.3537 C   0  0  0  0  0
    4.1191    0.8362    0.7105 O   0  0  0  0  0
    5.2149   -1.2364    1.2954 C   0  0  0  0  0
    5.6756   -1.8353    2.6501 C   0  0  0  0  0
    4.3944   -2.0026    3.4451 C   0  0  0  0  0
    3.4019   -2.4486    2.3974 C   0  0  0  0  0
    3.8819   -1.9239    1.1196 N   0  0  0  0  0
    2.9809   -2.0210    0.0685 C   0  0  0  0  0
    1.8163   -2.3775    0.3074 O   0  0  0  0  0
    3.3728   -1.9101   -1.4270 C   0  0  0  0  0
    3.8291   -0.5564   -1.9458 C   0  0  0  0  0
    3.6672   -0.4021   -3.4366 C   0  0  0  0  0
    3.2402    0.6656   -4.0428 N   0  0  0  0  0
    3.4066    0.3063   -5.5021 C   0  0  0  0  0
    4.2253   -0.9594   -5.5982 N   0  0  0  0  0
    4.2433   -1.3867   -4.3875 C   0  0  0  0  0
    1.9659   -0.0383   -6.0888 C   0  0  0  0  0
    1.6601   -1.2300   -6.2733 O   0  0  0  0  0
    0.9910    0.9506   -6.3176 N   0  0  0  0  0
   -0.0894    0.5641   -7.2320 C   0  0  0  0  0
   -1.3512    1.4122   -7.1074 C   0  0  0  0  0
   -1.0284    2.8981   -7.1265 C   0  0  0  0  0
   -0.0286    3.2097   -6.0196 C   0  0  0  0  0
    1.2466    2.3860   -6.1928 C   0  0  0  0  0
    4.1961    1.3779   -6.3337 C   0  0  0  0  0
    3.8030    1.6976   -7.4659 O   0  0  0  0  0
    5.4077    1.9421   -5.8528 N   0  0  0  0  0
    6.1251    2.7495   -6.8449 C   0  0  0  0  0
    7.2574    3.5902   -6.2664 C   0  0  0  0  0
    8.1895    2.7425   -5.4154 C   0  0  0  0  0
    7.3841    2.0811   -4.3113 C   0  0  0  0  0
    6.2451    1.2422   -4.8824 C   0  0  0  0  0
    4.2685   -3.0243   -1.7948 N   0  0  0  0  0
    6.2542   -1.6374    0.2617 C   0  0  0  0  0
    6.4842   -2.7973   -0.0717 O   0  0  0  0  0
    5.4084    1.3131    3.5579 N   0  0  0  0  0
    4.5307    2.1830    4.1344 C   0  0  0  0  0
    4.1905    1.9101    5.2903 O   0  0  0  0  0
    3.9753    3.4353    3.4246 C   0  0  0  0  0
    5.0765    4.4559    3.0827 C   0  0  0  0  0
    4.5423    5.8257    2.7277 C   0  0  0  0  0
    4.1111    6.0963    1.4199 C   0  0  0  0  0
    3.5966    7.3536    1.0655 C   0  0  0  0  0
    3.1591    7.6223   -0.2417 C   0  0  0  0  0
    2.6457    8.8753   -0.5785 C   0  0  0  0  0
    2.5625    9.8741    0.3871 C   0  0  0  0  0
    2.9921    9.6218    1.6914 C   0  0  0  0  0
    3.5114    8.3658    2.0464 C   0  0  0  0  0
    3.9416    8.0897    3.3543 C   0  0  0  0  0
    4.4497    6.8324    3.6928 C   0  0  0  0  0
    3.1017    3.0574    2.2998 N   0  0  0  0  0
   10.1866    1.8989    1.5359 H   0  0  0  0  0
    9.8728    2.1096   -0.1844 H   0  0  0  0  0
    9.7390    0.4972    0.5390 H   0  0  0  0  0
    7.5217    1.6300    0.0598 H   0  0  0  0  0
    7.9537    2.8945    1.2073 H   0  0  0  0  0
    7.6841   -0.0707    1.8873 H   0  0  0  0  0
    8.0824    2.3130    3.7542 H   0  0  0  0  0
    9.2759    1.0580    3.3806 H   0  0  0  0  0
    7.8297    0.6280    4.2608 H   0  0  0  0  0
    5.7813    2.2054    1.7506 H   0  0  0  0  0
    6.4080   -1.2485    3.2030 H   0  0  0  0  0
    6.1265   -2.8269    2.5051 H   0  0  0  0  0
    4.4924   -2.7236    4.2618 H   0  0  0  0  0
    4.0748   -1.0498    3.8776 H   0  0  0  0  0
    3.3743   -3.5415    2.3166 H   0  0  0  0  0
    2.3941   -2.0879    2.6273 H   0  0  0  0  0
    2.4364   -2.1233   -1.9648 H   0  0  0  0  0
    4.8766   -0.3547   -1.7047 H   0  0  0  0  0
    3.2268    0.2325   -1.4827 H   0  0  0  0  0
    4.7138   -2.3073   -4.0377 H   0  0  0  0  0
   -0.3627   -0.4863   -7.0834 H   0  0  0  0  0
    0.3149    0.6463   -8.2491 H   0  0  0  0  0
   -2.0412    1.1683   -7.9236 H   0  0  0  0  0
   -1.8643    1.1665   -6.1698 H   0  0  0  0  0
   -0.6108    3.1784   -8.1018 H   0  0  0  0  0
   -1.9439    3.4834   -6.9868 H   0  0  0  0  0
    0.2160    4.2776   -6.0330 H   0  0  0  0  0
   -0.4829    2.9909   -5.0458 H   0  0  0  0  0
    1.7383    2.7174   -7.1119 H   0  0  0  0  0
    1.9180    2.5756   -5.3523 H   0  0  0  0  0
    5.4189    3.4175   -7.3522 H   0  0  0  0  0
    6.5215    2.0586   -7.6001 H   0  0  0  0  0
    7.8199    4.0622   -7.0794 H   0  0  0  0  0
    6.8378    4.3966   -5.6525 H   0  0  0  0  0
    8.6774    1.9791   -6.0337 H   0  0  0  0  0
    8.9788    3.3663   -4.9828 H   0  0  0  0  0
    8.0346    1.4488   -3.6961 H   0  0  0  0  0
    6.9714    2.8537   -3.6503 H   0  0  0  0  0
    6.6457    0.3484   -5.3742 H   0  0  0  0  0
    5.6502    0.9241   -4.0340 H   0  0  0  0  0
    5.0393   -3.1299   -1.1240 H   0  0  0  0  0
    3.7445   -3.8991   -1.6836 H   0  0  0  0  0
    6.8305   -0.8152   -0.1945 H   0  0  0  0  0
    5.6237    0.5705    4.2145 H   0  0  0  0  0
    3.3171    3.9138    4.1637 H   0  0  0  0  0
    5.7079    4.1251    2.2535 H   0  0  0  0  0
    5.7633    4.5503    3.9349 H   0  0  0  0  0
    4.1597    5.3075    0.6711 H   0  0  0  0  0
    3.2112    6.8514   -1.0073 H   0  0  0  0  0
    2.3078    9.0682   -1.5933 H   0  0  0  0  0
    2.1593   10.8493    0.1272 H   0  0  0  0  0
    2.9146   10.4134    2.4328 H   0  0  0  0  0
    3.8771    8.8549    4.1245 H   0  0  0  0  0
    4.7657    6.6483    4.7169 H   0  0  0  0  0
    2.2958    2.5441    2.6596 H   0  0  0  0  0
    3.5529    2.4237    1.6388 H   0  0  0  0  0
  1  2  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  2  3  1  0  0  0
  2 60  1  0  0  0
  2 61  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 62  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  4 65  1  0  0  0
  5 41  1  0  0  0
  5  6  1  0  0  0
  5 66  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 67  1  0  0  0
  9 68  1  0  0  0
 10 11  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 12  1  0  0  0
 11 71  1  0  0  0
 11 72  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 38  1  0  0  0
 15 16  1  0  0  0
 15 73  1  0  0  0
 16 17  1  0  0  0
 16 74  1  0  0  0
 16 75  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 21 76  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 77  1  0  0  0
 25 78  1  0  0  0
 26 27  1  0  0  0
 26 79  1  0  0  0
 26 80  1  0  0  0
 27 28  1  0  0  0
 27 81  1  0  0  0
 27 82  1  0  0  0
 28 29  1  0  0  0
 28 83  1  0  0  0
 28 84  1  0  0  0
 29 85  1  0  0  0
 29 86  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 87  1  0  0  0
 33 88  1  0  0  0
 34 35  1  0  0  0
 34 89  1  0  0  0
 34 90  1  0  0  0
 35 36  1  0  0  0
 35 91  1  0  0  0
 35 92  1  0  0  0
 36 37  1  0  0  0
 36 93  1  0  0  0
 36 94  1  0  0  0
 37 95  1  0  0  0
 37 96  1  0  0  0
 38 97  1  0  0  0
 38 98  1  0  0  0
 39 40  2  0  0  0
 39 99  1  0  0  0
 41 42  1  0  0  0
 41100  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 56  1  0  0  0
 44 45  1  0  0  0
 44101  1  0  0  0
 45 46  1  0  0  0
 45102  1  0  0  0
 45103  1  0  0  0
 46 55  1  0  0  0
 46 47  2  0  0  0
 47 48  1  0  0  0
 47104  1  0  0  0
 48 53  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 49105  1  0  0  0
 50 51  2  0  0  0
 50106  1  0  0  0
 51 52  1  0  0  0
 51107  1  0  0  0
 52 53  2  0  0  0
 52108  1  0  0  0
 53 54  1  0  0  0
 54 55  2  0  0  0
 54109  1  0  0  0
 55110  1  0  0  0
 56111  1  0  0  0
 56112  1  0  0  0
M  END

>  <Chemical Name>
BDBM81891

>  <PubChem CID>
53463360

>  <Formula>
C42H56N8O6

>  <Molecular Weight>
768.960000

>  <IUPAC Name>
2-amino-N-[1-[1-[2-amino-3-[2,2-bis(piperidine-1-carbonyl)imidazol-4-yl]propanoyl]-2-formylpyrrolidin-2-yl]-3-methyl-1-oxopentan-2-yl]-3-naphthalen-2-ylpropanamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)C1(CCCN1C(=O)C(CC2=NC(N=C2)(C(=O)N3CCCCC3)C(=O)N4CCCCC4)N)C=O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N

>  <Isomeric SMILES>
CCC(C)C(C(=O)C1(CCCN1C(=O)C(CC2=NC(N=C2)(C(=O)N3CCCCC3)C(=O)N4CCCCC4)N)C=O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N

>  <InChI Std. ID>
InChI=1S/C42H56N8O6/c1-3-28(2)35(46-37(53)33(43)24-29-15-16-30-13-6-7-14-31(30)23-29)36(52)41(27-51)17-12-22-50(41)38(54)34(44)25-32-26-45-42(47-32,39(55)48-18-8-4-9-19-48)40(56)49-20-10-5-11-21-49/h6-7,13-16,23,26-28,33-35H,3-5,8-12,17-22,24-25,43-44H2,1-2H3,(H,46,53)

>  <InChI Key>
OCVKQRQVXSMCCJ-UHFFFAOYSA-N

