
 CHEMBL1910332

 93 97  0  0  0  0  0  0  0  0999 V2000
    0.2523   -1.9372    0.6695 C   0  0  0  0  0
   -0.4117   -0.5712    0.7177 C   0  0  0  0  0
    0.3603    0.2248   -0.3207 C   0  0  0  0  0
    1.7407   -0.2349   -0.0505 N   0  0  0  0  0
    1.7215   -1.5894    0.4956 C   0  0  0  0  0
    2.8110    0.5123   -0.4896 C   0  0  0  0  0
    2.6157    1.5836   -1.0735 O   0  0  0  0  0
    4.1036    0.0568   -0.2695 N   0  0  0  0  0
    5.2270    0.5792   -1.0522 C   0  0  0  0  0
    6.2913    1.2463   -0.2143 C   0  0  0  0  0
    7.4114    0.5286    0.2331 C   0  0  0  0  0
    8.3791    1.1478    1.0250 C   0  0  0  0  0
    8.2404    2.4897    1.3735 C   0  0  0  0  0
    7.1315    3.2121    0.9358 C   0  0  0  0  0
    6.1585    2.5932    0.1499 C   0  0  0  0  0
    4.4387   -1.0645    0.4980 N   0  0  0  0  0
    4.7810   -1.0139    1.8299 C   0  0  0  0  0
    5.2765   -2.0212    2.3435 O   0  0  0  0  0
    4.5179    0.2595    2.6249 C   0  0  0  0  0
    3.6171    0.0250    3.8181 C   0  0  0  0  0
    4.1443   -0.4319    5.0332 C   0  0  0  0  0
    3.3053   -0.6778    6.1220 C   0  0  0  0  0
    1.9305   -0.4819    6.0042 C   0  0  0  0  0
    1.3943   -0.0294    4.8008 C   0  0  0  0  0
    2.2344    0.2309    3.7168 C   0  0  0  0  0
    0.0134   -0.0825   -1.8094 C   0  0  0  0  0
    0.7920   -0.6857   -2.5589 O   0  0  0  0  0
   -1.1367    0.3537   -2.4139 N   0  0  0  0  0
   -2.5295    0.0054   -2.0570 C   0  0  0  0  0
   -2.6876   -1.4821   -1.6687 C   0  0  0  0  0
   -3.8826   -2.1483   -2.2960 C   0  0  0  0  0
   -3.8150   -2.6792   -3.5807 C   0  0  0  0  0
   -4.8368   -3.3202   -4.1860 N   0  0  0  0  0
   -5.9754   -3.4576   -3.4734 C   0  0  0  0  0
   -6.1461   -2.9623   -2.1914 C   0  0  0  0  0
   -5.0837   -2.2892   -1.5978 C   0  0  0  0  0
   -3.1444    0.9818   -1.0356 C   0  0  0  0  0
   -3.2410    0.7149    0.1634 O   0  0  0  0  0
   -3.5618    2.2243   -1.4153 N   0  0  0  0  0
   -3.9781    2.7727   -2.7211 C   0  0  0  0  0
   -2.8022    2.9514   -3.7062 C   0  0  0  0  0
   -3.0816    3.9705   -4.7867 C   0  0  0  0  0
   -2.9022    5.3371   -4.5299 C   0  0  0  0  0
   -3.1800    6.2863   -5.5154 C   0  0  0  0  0
   -3.6437    5.8798   -6.7649 C   0  0  0  0  0
   -3.8246    4.5246   -7.0315 C   0  0  0  0  0
   -3.5414    3.5734   -6.0495 C   0  0  0  0  0
   -5.1539    1.9758   -3.3094 C   0  0  0  0  0
   -6.1601    2.8798   -3.9653 C   0  0  0  0  0
   -6.6299    3.9019   -3.4952 O   0  0  0  0  0
   -6.5763    2.4140   -5.1573 O   0  0  0  0  0
    0.0657   -2.5312    1.5684 H   0  0  0  0  0
   -0.1076   -2.5085   -0.1935 H   0  0  0  0  0
   -0.2629   -0.1274    1.7101 H   0  0  0  0  0
   -1.4752   -0.6426    0.5651 H   0  0  0  0  0
    0.2789    1.3060   -0.1647 H   0  0  0  0  0
    2.2217   -2.2837   -0.1859 H   0  0  0  0  0
    2.2105   -1.5977    1.4695 H   0  0  0  0  0
    4.8706    1.2848   -1.8118 H   0  0  0  0  0
    5.6613   -0.2581   -1.6149 H   0  0  0  0  0
    7.5331   -0.5223   -0.0223 H   0  0  0  0  0
    9.2403    0.5823    1.3720 H   0  0  0  0  0
    8.9961    2.9724    1.9876 H   0  0  0  0  0
    7.0234    4.2589    1.2074 H   0  0  0  0  0
    5.2923    3.1651   -0.1795 H   0  0  0  0  0
    4.6580   -1.9205    0.0004 H   0  0  0  0  0
    4.0833    1.0488    2.0065 H   0  0  0  0  0
    5.4868    0.6452    2.9640 H   0  0  0  0  0
    5.2132   -0.6084    5.1342 H   0  0  0  0  0
    3.7257   -1.0302    7.0603 H   0  0  0  0  0
    1.2783   -0.6827    6.8498 H   0  0  0  0  0
    0.3222    0.1211    4.7060 H   0  0  0  0  0
    1.8027    0.5935    2.7875 H   0  0  0  0  0
   -0.9819    0.1968   -3.4046 H   0  0  0  0  0
   -3.0781    0.1557   -2.9914 H   0  0  0  0  0
   -2.7738   -1.6229   -0.5885 H   0  0  0  0  0
   -1.8036   -2.0588   -1.9698 H   0  0  0  0  0
   -2.9056   -2.6173   -4.1737 H   0  0  0  0  0
   -6.7718   -4.0001   -3.9746 H   0  0  0  0  0
   -7.0810   -3.1089   -1.6622 H   0  0  0  0  0
   -5.1889   -1.9042   -0.5854 H   0  0  0  0  0
   -3.9090    2.7385   -0.6111 H   0  0  0  0  0
   -4.3299    3.7778   -2.4523 H   0  0  0  0  0
   -2.5323    2.0002   -4.1775 H   0  0  0  0  0
   -1.9056    3.2715   -3.1587 H   0  0  0  0  0
   -2.5415    5.6739   -3.5601 H   0  0  0  0  0
   -3.0341    7.3430   -5.3074 H   0  0  0  0  0
   -3.8607    6.6197   -7.5308 H   0  0  0  0  0
   -4.1857    4.2078   -8.0068 H   0  0  0  0  0
   -3.6922    2.5208   -6.2801 H   0  0  0  0  0
   -5.6970    1.4254   -2.5316 H   0  0  0  0  0
   -4.7997    1.2352   -4.0350 H   0  0  0  0  0
   -7.2200    3.0874   -5.4652 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  2 55  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 56  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 57  1  0  0  0
  5 58  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 12 13  2  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 13 63  1  0  0  0
 14 15  2  0  0  0
 14 64  1  0  0  0
 15 65  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 67  1  0  0  0
 19 68  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 69  1  0  0  0
 22 23  2  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 71  1  0  0  0
 24 25  2  0  0  0
 24 72  1  0  0  0
 25 73  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 74  1  0  0  0
 29 37  1  0  0  0
 29 30  1  0  0  0
 29 75  1  0  0  0
 30 31  1  0  0  0
 30 76  1  0  0  0
 30 77  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 78  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 79  1  0  0  0
 35 36  2  0  0  0
 35 80  1  0  0  0
 36 81  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 82  1  0  0  0
 40 48  1  0  0  0
 40 41  1  0  0  0
 40 83  1  0  0  0
 41 42  1  0  0  0
 41 84  1  0  0  0
 41 85  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 86  1  0  0  0
 44 45  2  0  0  0
 44 87  1  0  0  0
 45 46  1  0  0  0
 45 88  1  0  0  0
 46 47  2  0  0  0
 46 89  1  0  0  0
 47 90  1  0  0  0
 48 49  1  0  0  0
 48 91  1  0  0  0
 48 92  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1910332

>  <PubChem CID>
53473398

>  <Formula>
C39H42N6O6

>  <Molecular Weight>
690.801000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-1-[benzyl-[(2-phenylacetyl)amino]carbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(N(C1)C(=O)N(CC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC(CC4=CN=CC=C4)C(=O)NC(CC5=CC=CC=C5)CC(=O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)N(CC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C39H42N6O6/c46-35(24-29-14-6-2-7-15-29)43-45(27-30-16-8-3-9-17-30)39(51)44-21-11-19-34(44)38(50)42-33(23-31-18-10-20-40-26-31)37(49)41-32(25-36(47)48)22-28-12-4-1-5-13-28/h1-10,12-18,20,26,32-34H,11,19,21-25,27H2,(H,41,49)(H,42,50)(H,43,46)(H,47,48)/t32-,33-,34-/m0/s1

>  <InChI Key>
DYLCCBPGXVXBGC-AFEGWXKPSA-N

