
 CHEMBL1790763

 75 76  0  0  0  0  0  0  0  0999 V2000
    2.1966    2.5944   -1.4903 C   0  0  0  0  0
    2.2340    3.7108   -0.4583 C   0  0  0  0  0
    2.5355    3.3078    1.0014 C   0  0  0  0  0
    1.3634    2.5393    1.6311 C   0  0  0  0  0
    3.9100    2.6279    1.2559 C   0  0  0  0  0
    4.0500    1.1814    0.7135 C   0  0  0  0  0
    3.1036    0.4303    0.4834 O   0  0  0  0  0
    5.3411    0.7099    0.6575 N   0  0  0  0  0
    5.6409   -0.6785    0.2926 C   0  0  0  0  0
    5.6708   -0.8341   -1.2207 C   0  0  0  0  0
    5.9100   -2.2515   -1.6381 C   0  0  0  0  0
    6.9777   -2.7299   -1.9803 O   0  0  0  0  0
    4.8082   -3.0172   -1.5821 O   0  0  0  0  0
    6.9930   -1.0299    0.9324 C   0  0  0  0  0
    7.8205   -0.1750    1.2481 O   0  0  0  0  0
    7.2476   -2.3510    1.1349 N   0  0  0  0  0
    5.0407    3.4820    0.8372 N   0  0  0  0  0
    5.4895    4.5362    1.6182 C   0  0  0  0  0
    5.0003    4.7809    2.7193 O   0  0  0  0  0
    6.5841    5.4232    0.9698 C   0  0  0  0  0
    6.9978    6.5650    1.9251 C   0  0  0  0  0
    8.0168    7.5646    1.4266 C   0  0  0  0  0
    8.5284    7.7263    0.1531 C   0  0  0  0  0
    9.4844    8.7055    0.1777 N   0  0  0  0  0
    9.5434    9.2776    1.4234 C   0  0  0  0  0
   10.3300   10.3392    1.8878 C   0  0  0  0  0
   10.1491   10.7470    3.2106 C   0  0  0  0  0
    9.2268   10.1081    4.0358 C   0  0  0  0  0
    8.4678    9.0295    3.5602 C   0  0  0  0  0
    8.6233    8.6003    2.2249 C   0  0  0  0  0
    7.7111    4.5668    0.5922 N   0  0  0  0  0
    8.1982    4.5214   -0.6765 C   0  0  0  0  0
    7.6341    5.0055   -1.6481 O   0  0  0  0  0
    9.3932    3.8936   -0.6785 O   0  0  0  0  0
   10.2207    3.8542   -1.8743 C   0  0  0  0  0
   11.2980    2.8021   -1.5717 C   0  0  0  0  0
    9.4534    3.4159   -3.1279 C   0  0  0  0  0
   10.8978    5.2140   -2.0837 C   0  0  0  0  0
    1.8558    2.9922   -2.4527 H   0  0  0  0  0
    1.5056    1.7964   -1.2053 H   0  0  0  0  0
    3.1894    2.1681   -1.6542 H   0  0  0  0  0
    1.2610    4.2189   -0.4796 H   0  0  0  0  0
    2.9672    4.4578   -0.7845 H   0  0  0  0  0
    2.5673    4.2609    1.5509 H   0  0  0  0  0
    1.1231    1.6150    1.1006 H   0  0  0  0  0
    0.4563    3.1543    1.6235 H   0  0  0  0  0
    1.5791    2.2864    2.6743 H   0  0  0  0  0
    4.0086    2.5126    2.3452 H   0  0  0  0  0
    6.1012    1.2858    1.0162 H   0  0  0  0  0
    4.8756   -1.3273    0.7383 H   0  0  0  0  0
    6.4559   -0.2119   -1.6677 H   0  0  0  0  0
    4.7286   -0.4997   -1.6741 H   0  0  0  0  0
    5.0826   -3.8825   -1.9545 H   0  0  0  0  0
    6.6308   -3.1006    0.8547 H   0  0  0  0  0
    8.1507   -2.6034    1.5186 H   0  0  0  0  0
    5.3702    3.4224   -0.1206 H   0  0  0  0  0
    6.1370    5.8616    0.0683 H   0  0  0  0  0
    7.3914    6.1244    2.8516 H   0  0  0  0  0
    6.0995    7.1305    2.2095 H   0  0  0  0  0
    8.3172    7.2246   -0.7789 H   0  0  0  0  0
   10.0400    8.9967   -0.6144 H   0  0  0  0  0
   11.0452   10.8403    1.2439 H   0  0  0  0  0
   10.7324   11.5794    3.5983 H   0  0  0  0  0
    9.0916   10.4498    5.0582 H   0  0  0  0  0
    7.7500    8.5433    4.2148 H   0  0  0  0  0
    8.3094    4.1833    1.3105 H   0  0  0  0  0
   11.9128    3.1040   -0.7158 H   0  0  0  0  0
   11.9601    2.6391   -2.4282 H   0  0  0  0  0
   10.8370    1.8451   -1.3006 H   0  0  0  0  0
    8.8373    4.2266   -3.5312 H   0  0  0  0  0
    8.7853    2.5771   -2.9066 H   0  0  0  0  0
   10.1360    3.1209   -3.9320 H   0  0  0  0  0
   10.1620    6.0070   -2.2522 H   0  0  0  0  0
   11.5780    5.1936   -2.9427 H   0  0  0  0  0
   11.4728    5.5070   -1.1979 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 53  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 31  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1790763

>  <PubChem CID>
56664854

>  <Formula>
C26H37N5O7

>  <Molecular Weight>
531.610000

>  <IUPAC Name>
(3S)-4-amino-3-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C26H37N5O7/c1-6-14(2)21(24(36)29-18(22(27)34)12-20(32)33)31-23(35)19(30-25(37)38-26(3,4)5)11-15-13-28-17-10-8-7-9-16(15)17/h7-10,13-14,18-19,21,28H,6,11-12H2,1-5H3,(H2,27,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)/t14-,18-,19-,21-/m0/s1

>  <InChI Key>
BRPNCKHBZGUTPH-KKTRPPJXSA-N

