
 AC1MMLX8

 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.3542    0.1882    0.2957 C   0  0  0  0  0
   -1.1649   -0.5887   -0.8453 C   0  0  0  0  0
    0.1246   -0.8281   -1.3230 C   0  0  0  0  0
    1.2390   -0.2979   -0.6586 C   0  0  0  0  0
    1.0377    0.4762    0.4928 C   0  0  0  0  0
   -0.2537    0.7214    0.9639 C   0  0  0  0  0
    2.6370   -0.5558   -1.1734 C   0  0  0  0  0
    3.3652   -1.7063   -0.4637 C   0  0  0  0  0
    2.8605   -3.0715   -0.9613 C   0  0  0  0  0
    3.3888   -3.6881   -1.8832 O   0  0  0  0  0
    1.7434   -3.5618   -0.3502 N   0  0  0  0  0
    4.8037   -1.6493   -0.7512 N   0  0  0  0  0
    5.7379   -1.5562    0.2571 C   0  0  0  0  0
    5.4228   -1.4757    1.4425 O   0  0  0  0  0
    7.2003   -1.6515   -0.2104 C   0  0  0  0  0
    8.0828   -0.8199    0.7352 C   0  0  0  0  0
    9.5481   -0.8801    0.4225 C   0  0  0  0  0
   10.4426   -1.7945    0.9455 C   0  0  0  0  0
   11.6860   -1.5159    0.4516 N   0  0  0  0  0
   11.6326   -0.4214   -0.3776 C   0  0  0  0  0
   12.6593    0.2253   -1.0760 C   0  0  0  0  0
   12.3159    1.3351   -1.8516 C   0  0  0  0  0
   10.9966    1.7745   -1.9270 C   0  0  0  0  0
    9.9811    1.1155   -1.2217 C   0  0  0  0  0
   10.3010   -0.0043   -0.4259 C   0  0  0  0  0
    7.5516   -3.0703   -0.1886 N   0  0  0  0  0
    8.0475   -3.7980   -1.2270 C   0  0  0  0  0
    8.3987   -4.9603   -1.0817 O   0  0  0  0  0
    8.0782   -3.0994   -2.3835 O   0  0  0  0  0
    8.5762   -3.7927   -3.5347 C   0  0  0  0  0
    7.4747   -3.9068   -4.5593 C   0  0  0  0  0
    6.3123   -4.6363   -4.2686 C   0  0  0  0  0
    5.2969   -4.7621   -5.2175 C   0  0  0  0  0
    5.4339   -4.1668   -6.4695 C   0  0  0  0  0
    6.5847   -3.4409   -6.7718 C   0  0  0  0  0
    7.6006   -3.3104   -5.8221 C   0  0  0  0  0
   -2.3595    0.3841    0.6603 H   0  0  0  0  0
   -2.0235   -1.0016   -1.3691 H   0  0  0  0  0
    0.2526   -1.4307   -2.2203 H   0  0  0  0  0
    1.8848    0.9060    1.0246 H   0  0  0  0  0
   -0.4019    1.3353    1.8490 H   0  0  0  0  0
    3.2127    0.3727   -1.0546 H   0  0  0  0  0
    2.6010   -0.7355   -2.2561 H   0  0  0  0  0
    3.2071   -1.6542    0.6196 H   0  0  0  0  0
    1.2394   -3.0542    0.3665 H   0  0  0  0  0
    1.3736   -4.4473   -0.6694 H   0  0  0  0  0
    5.0991   -2.0594   -1.6356 H   0  0  0  0  0
    7.2756   -1.2486   -1.2263 H   0  0  0  0  0
    7.9419   -1.1494    1.7737 H   0  0  0  0  0
    7.7502    0.2264    0.7095 H   0  0  0  0  0
   10.2955   -2.6201    1.6296 H   0  0  0  0  0
   12.5286   -2.0281    0.6724 H   0  0  0  0  0
   13.6880   -0.1147   -1.0155 H   0  0  0  0  0
   13.0919    1.8629   -2.4012 H   0  0  0  0  0
   10.7522    2.6416   -2.5357 H   0  0  0  0  0
    8.9589    1.4750   -1.2856 H   0  0  0  0  0
    7.5045   -3.5678    0.6920 H   0  0  0  0  0
    8.9796   -4.7873   -3.3152 H   0  0  0  0  0
    9.4043   -3.1940   -3.9301 H   0  0  0  0  0
    6.1896   -5.1115   -3.2968 H   0  0  0  0  0
    4.3990   -5.3246   -4.9740 H   0  0  0  0  0
    4.6436   -4.2688   -7.2081 H   0  0  0  0  0
    6.6914   -2.9767   -7.7487 H   0  0  0  0  0
    8.4912   -2.7404   -6.0765 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
AC1MMLX8

>  <PubChem CID>
3263087

>  <Formula>
C28H28N4O4

>  <Molecular Weight>
484.556000

>  <IUPAC Name>
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H28N4O4/c29-26(33)24(15-19-9-3-1-4-10-19)31-27(34)25(16-21-17-30-23-14-8-7-13-22(21)23)32-28(35)36-18-20-11-5-2-6-12-20/h1-14,17,24-25,30H,15-16,18H2,(H2,29,33)(H,31,34)(H,32,35)

>  <InChI Key>
MOFIHHRIGQKWJP-UHFFFAOYSA-N

