
 CHEMBL3893631

115119  0  0  0  0  0  0  0  0999 V2000
    0.2379    3.0990   -0.2657 C   0  0  0  0  0
    1.2401    2.1427   -0.9266 C   0  0  0  0  0
    0.8440    1.9426   -2.3882 C   0  0  0  0  0
    2.6609    2.7135   -0.7477 C   0  0  0  0  0
    3.8361    1.8100   -1.1651 C   0  0  0  0  0
    3.9651    1.5402   -2.6766 C   0  0  0  0  0
    3.9484    0.3639   -3.0710 O   0  0  0  0  0
    4.0265    2.4617   -3.6668 N   0  0  0  0  0
    4.7028    3.7620   -3.7969 C   0  0  0  0  0
    4.2443    4.8614   -2.8446 C   0  0  0  0  0
    4.6928    6.2607   -3.2906 C   0  0  0  0  0
    3.9817    7.3361   -2.4622 C   0  0  0  0  0
    4.3086    8.7439   -2.9547 C   0  0  0  0  0
    3.5241    9.7213   -2.2084 N   0  0  0  0  0
    6.2216    3.4829   -3.7687 C   0  0  0  0  0
    6.8230    3.5258   -2.6922 O   0  0  0  0  0
    6.8283    3.0562   -4.9544 N   0  0  0  0  0
    8.1759    2.4968   -4.8974 C   0  0  0  0  0
    9.0992    3.0219   -6.0023 C   0  0  0  0  0
    8.3671    3.3857   -7.3063 C   0  0  0  0  0
    7.0518    2.6102   -7.4098 C   0  0  0  0  0
    6.1327    2.9489   -6.2416 C   0  0  0  0  0
    8.1509    4.8148   -7.5016 N   0  0  0  0  0
    8.0336    5.7952   -6.5346 C   0  0  0  0  0
    7.7688    6.9721   -7.1253 C   0  0  0  0  0
    7.6873    6.7594   -8.4798 N   0  0  0  0  0
    7.9145    5.4060   -8.7642 C   0  0  0  0  0
    7.8883    4.8772   -9.8591 O   0  0  0  0  0
    7.5765    8.2786   -6.4959 C   0  0  0  0  0
    6.7326    9.2411   -7.0683 C   0  0  0  0  0
    6.5658   10.4931   -6.4687 C   0  0  0  0  0
    7.2422   10.8002   -5.2906 C   0  0  0  0  0
    8.0843    9.8564   -4.7097 C   0  0  0  0  0
    8.2505    8.6050   -5.3085 C   0  0  0  0  0
    5.0755    2.2365   -0.5178 N   0  0  0  0  0
    5.4441    2.1092    0.7959 C   0  0  0  0  0
    6.2853    2.9095    1.2209 O   0  0  0  0  0
    5.0096    0.9118    1.6956 C   0  0  0  0  0
    3.5069    0.6396    1.8575 C   0  0  0  0  0
    3.1842   -0.4184    2.8917 C   0  0  0  0  0
    3.0239   -0.0831    4.2419 C   0  0  0  0  0
    2.7480   -1.0761    5.1844 C   0  0  0  0  0
    2.6236   -2.4069    4.7871 C   0  0  0  0  0
    2.7774   -2.7499    3.4465 C   0  0  0  0  0
    3.0594   -1.7619    2.5037 C   0  0  0  0  0
    5.7725   -0.2425    1.2072 N   0  0  0  0  0
    6.9889   -0.7043    1.6324 C   0  0  0  0  0
    7.6468   -1.3621    0.8182 O   0  0  0  0  0
    7.4994   -0.5224    3.0862 C   0  0  0  0  0
    7.9512    0.9105    3.4191 C   0  0  0  0  0
    8.7324    1.0196    4.7135 C   0  0  0  0  0
   10.1310    0.9480    4.7168 C   0  0  0  0  0
   10.8406    1.0532    5.9156 C   0  0  0  0  0
   10.1608    1.2271    7.1204 C   0  0  0  0  0
    8.7697    1.2925    7.1297 C   0  0  0  0  0
    8.0594    1.1878    5.9331 C   0  0  0  0  0
    6.5200   -1.0945    4.0381 N   0  0  0  0  0
    0.4648    3.2294    0.7979 H   0  0  0  0  0
   -0.7832    2.7116   -0.3424 H   0  0  0  0  0
    0.2621    4.0868   -0.7399 H   0  0  0  0  0
    1.1724    1.1775   -0.4113 H   0  0  0  0  0
    1.0455    2.8399   -2.9831 H   0  0  0  0  0
   -0.2239    1.7154   -2.4763 H   0  0  0  0  0
    1.3793    1.1011   -2.8336 H   0  0  0  0  0
    2.7816    2.9620    0.3147 H   0  0  0  0  0
    2.7072    3.6747   -1.2510 H   0  0  0  0  0
    3.6395    0.8126   -0.7736 H   0  0  0  0  0
    4.0348    1.9373   -4.5337 H   0  0  0  0  0
    4.4173    4.1048   -4.7945 H   0  0  0  0  0
    4.5982    4.6901   -1.8245 H   0  0  0  0  0
    3.1486    4.8603   -2.8339 H   0  0  0  0  0
    4.4534    6.4058   -4.3510 H   0  0  0  0  0
    5.7791    6.3618   -3.1851 H   0  0  0  0  0
    4.2651    7.2320   -1.4070 H   0  0  0  0  0
    2.8969    7.1755   -2.5187 H   0  0  0  0  0
    4.0698    8.8374   -4.0194 H   0  0  0  0  0
    5.3757    8.9537   -2.8287 H   0  0  0  0  0
    3.7622    9.6717   -1.2184 H   0  0  0  0  0
    3.7725   10.6607   -2.5153 H   0  0  0  0  0
    8.0619    1.4097   -4.9979 H   0  0  0  0  0
    8.6421    2.6681   -3.9218 H   0  0  0  0  0
    9.6919    3.8658   -5.6316 H   0  0  0  0  0
    9.8314    2.2318   -6.2161 H   0  0  0  0  0
    9.0014    3.0725   -8.1464 H   0  0  0  0  0
    6.5347    2.8177   -8.3541 H   0  0  0  0  0
    7.2682    1.5340   -7.4040 H   0  0  0  0  0
    5.6335    3.9027   -6.4413 H   0  0  0  0  0
    5.3592    2.1800   -6.1586 H   0  0  0  0  0
    8.1435    5.5874   -5.4811 H   0  0  0  0  0
    7.5186    7.4509   -9.1921 H   0  0  0  0  0
    6.1840    9.0265   -7.9822 H   0  0  0  0  0
    5.9090   11.2298   -6.9246 H   0  0  0  0  0
    7.1184   11.7766   -4.8292 H   0  0  0  0  0
    8.6213   10.0950   -3.7949 H   0  0  0  0  0
    8.9305    7.8955   -4.8417 H   0  0  0  0  0
    5.6188    2.9600   -0.9888 H   0  0  0  0  0
    5.3638    1.1637    2.6947 H   0  0  0  0  0
    3.0383    0.2995    0.9360 H   0  0  0  0  0
    2.9922    1.5679    2.1334 H   0  0  0  0  0
    3.1206    0.9479    4.5740 H   0  0  0  0  0
    2.6337   -0.8137    6.2332 H   0  0  0  0  0
    2.4089   -3.1775    5.5231 H   0  0  0  0  0
    2.6804   -3.7869    3.1348 H   0  0  0  0  0
    3.1843   -2.0503    1.4615 H   0  0  0  0  0
    5.6462   -0.4635    0.2248 H   0  0  0  0  0
    8.3884   -1.1646    3.1598 H   0  0  0  0  0
    7.1115    1.6050    3.4941 H   0  0  0  0  0
    8.5664    1.2987    2.5966 H   0  0  0  0  0
   10.6762    0.8115    3.7861 H   0  0  0  0  0
   11.9257    0.9976    5.9094 H   0  0  0  0  0
   10.7143    1.3067    8.0520 H   0  0  0  0  0
    8.2355    1.4194    8.0672 H   0  0  0  0  0
    6.9727    1.2266    5.9551 H   0  0  0  0  0
    5.5979   -0.7014    3.8688 H   0  0  0  0  0
    6.4178   -2.0894    3.8318 H   0  0  0  0  0
  1  2  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 61  1  0  0  0
  3 62  1  0  0  0
  3 63  1  0  0  0
  3 64  1  0  0  0
  4  5  1  0  0  0
  4 65  1  0  0  0
  4 66  1  0  0  0
  5 35  1  0  0  0
  5  6  1  0  0  0
  5 67  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 68  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 69  1  0  0  0
 10 11  1  0  0  0
 10 70  1  0  0  0
 10 71  1  0  0  0
 11 12  1  0  0  0
 11 72  1  0  0  0
 11 73  1  0  0  0
 12 13  1  0  0  0
 12 74  1  0  0  0
 12 75  1  0  0  0
 13 14  1  0  0  0
 13 76  1  0  0  0
 13 77  1  0  0  0
 14 78  1  0  0  0
 14 79  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 80  1  0  0  0
 18 81  1  0  0  0
 19 20  1  0  0  0
 19 82  1  0  0  0
 19 83  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 84  1  0  0  0
 21 22  1  0  0  0
 21 85  1  0  0  0
 21 86  1  0  0  0
 22 87  1  0  0  0
 22 88  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 24 25  2  0  0  0
 24 89  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 90  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 91  1  0  0  0
 31 32  2  0  0  0
 31 92  1  0  0  0
 32 33  1  0  0  0
 32 93  1  0  0  0
 33 34  2  0  0  0
 33 94  1  0  0  0
 34 95  1  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 46  1  0  0  0
 38 39  1  0  0  0
 38 97  1  0  0  0
 39 40  1  0  0  0
 39 98  1  0  0  0
 39 99  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41100  1  0  0  0
 42 43  2  0  0  0
 42101  1  0  0  0
 43 44  1  0  0  0
 43102  1  0  0  0
 44 45  2  0  0  0
 44103  1  0  0  0
 45104  1  0  0  0
 46 47  1  0  0  0
 46105  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 57  1  0  0  0
 49 50  1  0  0  0
 49106  1  0  0  0
 50 51  1  0  0  0
 50107  1  0  0  0
 50108  1  0  0  0
 51 52  2  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52109  1  0  0  0
 53 54  2  0  0  0
 53110  1  0  0  0
 54 55  1  0  0  0
 54111  1  0  0  0
 55 56  2  0  0  0
 55112  1  0  0  0
 56113  1  0  0  0
 57114  1  0  0  0
 57115  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3893631

>  <PubChem CID>
134136964

>  <Formula>
C44H58N8O5

>  <Molecular Weight>
778.999000

>  <IUPAC Name>
(2S)-N-[(2S)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCC(CC1)N2C=C(NC2=O)C3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC(CC1)N2C=C(NC2=O)C3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C44H58N8O5/c1-30(2)26-37(49-42(55)38(28-32-16-8-4-9-17-32)48-40(53)35(46)27-31-14-6-3-7-15-31)41(54)47-36(20-12-13-23-45)43(56)51-24-21-34(22-25-51)52-29-39(50-44(52)57)33-18-10-5-11-19-33/h3-11,14-19,29-30,34-38H,12-13,20-28,45-46H2,1-2H3,(H,47,54)(H,48,53)(H,49,55)(H,50,57)/t35-,36-,37-,38-/m0/s1

>  <InChI Key>
ACABXTMKTMNTRN-ZQWQDMLBSA-N

