
 CHEMBL262049

103104  0  0  0  0  0  0  0  0999 V2000
    4.6751   10.2941    1.3540 C   0  0  0  0  0
    4.1843    9.0490    0.6053 C   0  0  0  0  0
    2.6638    8.9566    0.7282 C   0  0  0  0  0
    4.6634    9.1156   -0.8615 C   0  0  0  0  0
    4.4804    7.8264   -1.6770 C   0  0  0  0  0
    3.0670    7.5743   -2.2541 C   0  0  0  0  0
    2.3635    6.6939   -1.7345 O   0  0  0  0  0
    2.4646    8.2333   -3.2684 N   0  0  0  0  0
    2.8169    9.2782   -4.2356 C   0  0  0  0  0
    3.2634   10.6089   -3.6349 C   0  0  0  0  0
    3.1061   11.7449   -4.6493 C   0  0  0  0  0
    3.5451   13.3329   -3.8800 S   0  0  0  0  0
    3.2593   14.4093   -5.3063 C   0  0  0  0  0
    3.8064    8.7252   -5.2653 C   0  0  0  0  0
    5.0199    8.8764   -5.1718 O   0  0  0  0  0
    3.2729    7.9603   -6.2597 N   0  0  0  0  0
    5.5419    7.6787   -2.6785 N   0  0  0  0  0
    6.7638    7.0790   -2.5558 C   0  0  0  0  0
    7.5334    7.0837   -3.5197 O   0  0  0  0  0
    7.1818    6.4251   -1.2353 C   0  0  0  0  0
    7.7422    5.1049   -1.4880 N   0  0  0  0  0
    9.0052    4.6684   -1.7126 C   0  0  0  0  0
    9.1136    3.5135   -2.1451 O   0  0  0  0  0
   10.2790    5.5197   -1.5166 C   0  0  0  0  0
   10.7472    5.9896   -2.9094 C   0  0  0  0  0
   12.2551    6.0443   -3.0079 C   0  0  0  0  0
   12.9756    4.8891   -3.3486 C   0  0  0  0  0
   14.3679    4.9180   -3.4215 C   0  0  0  0  0
   15.0537    6.1020   -3.1528 C   0  0  0  0  0
   14.3473    7.2536   -2.8104 C   0  0  0  0  0
   12.9535    7.2264   -2.7352 C   0  0  0  0  0
   10.1780    6.6399   -0.5802 N   0  0  0  0  0
   10.2163    6.6878    0.7780 C   0  0  0  0  0
    9.9350    7.7735    1.2973 O   0  0  0  0  0
   10.5599    5.4730    1.6657 C   0  0  0  0  0
    9.5710    4.3178    1.4739 C   0  0  0  0  0
    9.4727    3.4036    2.6730 C   0  0  0  0  0
    8.5331    3.6552    3.6821 C   0  0  0  0  0
    8.4229    2.7935    4.7741 C   0  0  0  0  0
    9.2529    1.6782    4.8703 C   0  0  0  0  0
   10.1994    1.4274    3.8788 C   0  0  0  0  0
   10.3120    2.2874    2.7860 C   0  0  0  0  0
   11.9514    5.0701    1.4596 N   0  0  0  0  0
   13.0634    5.5670    2.0703 C   0  0  0  0  0
   14.1691    5.1984    1.6747 O   0  0  0  0  0
   12.9252    6.5072    3.2475 C   0  0  0  0  0
   12.6959    5.7346    4.5440 C   0  0  0  0  0
   12.5672    6.6806    5.7394 C   0  0  0  0  0
   12.3703    5.9045    7.0407 C   0  0  0  0  0
   12.2445    6.8252    8.1651 N   0  0  0  0  0
    5.7683   10.3566    1.3313 H   0  0  0  0  0
    4.3673   10.2660    2.4046 H   0  0  0  0  0
    4.2734   11.2101    0.9068 H   0  0  0  0  0
    4.6294    8.1720    1.0914 H   0  0  0  0  0
    2.1664    9.7156    0.1148 H   0  0  0  0  0
    2.3443    9.1014    1.7660 H   0  0  0  0  0
    2.3016    7.9732    0.4222 H   0  0  0  0  0
    5.7332    9.3655   -0.8470 H   0  0  0  0  0
    4.1644    9.9576   -1.3362 H   0  0  0  0  0
    4.6094    6.9930   -0.9809 H   0  0  0  0  0
    1.5383    7.8404   -3.3961 H   0  0  0  0  0
    1.8757    9.4606   -4.7728 H   0  0  0  0  0
    4.3126   10.5561   -3.3265 H   0  0  0  0  0
    2.6514   10.8256   -2.7500 H   0  0  0  0  0
    2.0683   11.8026   -4.9943 H   0  0  0  0  0
    3.7537   11.5781   -5.5156 H   0  0  0  0  0
    2.2057   14.3811   -5.5968 H   0  0  0  0  0
    3.8815   14.0981   -6.1496 H   0  0  0  0  0
    3.5201   15.4372   -5.0416 H   0  0  0  0  0
    2.3246    7.6110   -6.2347 H   0  0  0  0  0
    3.9260    7.5051   -6.8878 H   0  0  0  0  0
    5.4367    8.1293   -3.5886 H   0  0  0  0  0
    6.3486    6.2591   -0.5565 H   0  0  0  0  0
    7.8796    7.0932   -0.7407 H   0  0  0  0  0
    7.0712    4.4001   -1.7739 H   0  0  0  0  0
   11.0126    4.8263   -1.0929 H   0  0  0  0  0
   10.3278    6.9740   -3.1538 H   0  0  0  0  0
   10.3850    5.3175   -3.6989 H   0  0  0  0  0
   12.4543    3.9572   -3.5606 H   0  0  0  0  0
   14.9183    4.0203   -3.6856 H   0  0  0  0  0
   16.1385    6.1246   -3.2061 H   0  0  0  0  0
   14.8849    8.1741   -2.5977 H   0  0  0  0  0
   12.4209    8.1341   -2.4631 H   0  0  0  0  0
    9.9708    7.5457   -0.9854 H   0  0  0  0  0
   10.4606    5.8347    2.6953 H   0  0  0  0  0
    9.8476    3.7028    0.6113 H   0  0  0  0  0
    8.5682    4.7101    1.2634 H   0  0  0  0  0
    7.8720    4.5167    3.6207 H   0  0  0  0  0
    7.6845    2.9884    5.5475 H   0  0  0  0  0
    9.1609    1.0028    5.7165 H   0  0  0  0  0
   10.8469    0.5576    3.9524 H   0  0  0  0  0
   11.0527    2.0732    2.0185 H   0  0  0  0  0
   12.1847    4.4988    0.6565 H   0  0  0  0  0
   12.1260    7.2312    3.0635 H   0  0  0  0  0
   13.8514    7.0917    3.3155 H   0  0  0  0  0
   13.5324    5.0433    4.7077 H   0  0  0  0  0
   11.7954    5.1149    4.4663 H   0  0  0  0  0
   11.7188    7.3580    5.5787 H   0  0  0  0  0
   13.4681    7.3032    5.8111 H   0  0  0  0  0
   13.2196    5.2348    7.2145 H   0  0  0  0  0
   11.4662    5.2892    6.9803 H   0  0  0  0  0
   13.0918    7.3867    8.2439 H   0  0  0  0  0
   12.1761    6.2915    9.0307 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  3 55  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  4  5  1  0  0  0
  4 58  1  0  0  0
  4 59  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 60  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
 10 11  1  0  0  0
 10 63  1  0  0  0
 10 64  1  0  0  0
 11 12  1  0  0  0
 11 65  1  0  0  0
 11 66  1  0  0  0
 12 13  1  0  0  0
 13 67  1  0  0  0
 13 68  1  0  0  0
 13 69  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 70  1  0  0  0
 16 71  1  0  0  0
 17 18  1  0  0  0
 17 72  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 73  1  0  0  0
 20 74  1  0  0  0
 21 22  1  0  0  0
 21 75  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 76  1  0  0  0
 25 26  1  0  0  0
 25 77  1  0  0  0
 25 78  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 79  1  0  0  0
 28 29  2  0  0  0
 28 80  1  0  0  0
 29 30  1  0  0  0
 29 81  1  0  0  0
 30 31  2  0  0  0
 30 82  1  0  0  0
 31 83  1  0  0  0
 32 33  1  0  0  0
 32 84  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35 85  1  0  0  0
 36 37  1  0  0  0
 36 86  1  0  0  0
 36 87  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 88  1  0  0  0
 39 40  2  0  0  0
 39 89  1  0  0  0
 40 41  1  0  0  0
 40 90  1  0  0  0
 41 42  2  0  0  0
 41 91  1  0  0  0
 42 92  1  0  0  0
 43 44  1  0  0  0
 43 93  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46 94  1  0  0  0
 46 95  1  0  0  0
 47 48  1  0  0  0
 47 96  1  0  0  0
 47 97  1  0  0  0
 48 49  1  0  0  0
 48 98  1  0  0  0
 48 99  1  0  0  0
 49 50  1  0  0  0
 49100  1  0  0  0
 49101  1  0  0  0
 50102  1  0  0  0
 50103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262049

>  <PubChem CID>
10055612

>  <Formula>
C36H53N7O6S

>  <Molecular Weight>
711.923000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)CCCCN

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCCCN

>  <InChI Std. ID>
InChI=1S/C36H53N7O6S/c1-24(2)20-28(35(48)42-27(33(38)46)17-19-50-3)41-32(45)23-39-34(47)29(21-25-12-6-4-7-13-25)43-36(49)30(22-26-14-8-5-9-15-26)40-31(44)16-10-11-18-37/h4-9,12-15,24,27-30H,10-11,16-23,37H2,1-3H3,(H2,38,46)(H,39,47)(H,40,44)(H,41,45)(H,42,48)(H,43,49)/t27-,28-,29-,30-/m0/s1

>  <InChI Key>
IXIPTARVRKPIBS-KRCBVYEFSA-N

