
 Peptide analogue, 19

109112  0  0  0  0  0  0  0  0999 V2000
    0.6099   -1.6740   -1.7575 C   0  0  0  0  0
    2.0752   -1.4571   -1.3535 C   0  0  0  0  0
    2.9627   -2.1465   -2.3902 C   0  0  0  0  0
    2.3144    0.0658   -1.1790 C   0  0  0  0  0
    3.6705    0.5169   -0.5766 C   0  0  0  0  0
    4.8413    0.1412   -1.4670 C   0  0  0  0  0
    4.9615    0.4804   -2.7642 C   0  0  0  0  0
    6.0502    0.0064   -3.6732 C   0  0  0  0  0
    5.4360   -0.4015   -4.9255 N   0  0  0  0  0
    5.3227    0.4681   -5.9859 C   0  0  0  0  0
    5.6389    1.6565   -5.9218 O   0  0  0  0  0
    4.6759   -0.1195   -7.2551 C   0  0  0  0  0
    3.1475   -0.0161   -7.1325 C   0  0  0  0  0
    2.4247   -0.5844   -8.3345 C   0  0  0  0  0
    2.0961   -1.9446   -8.3930 C   0  0  0  0  0
    1.4795   -2.4739   -9.5289 C   0  0  0  0  0
    1.1917   -1.6519  -10.6172 C   0  0  0  0  0
    1.5122   -0.2977  -10.5692 C   0  0  0  0  0
    2.1213    0.2349   -9.4322 C   0  0  0  0  0
    5.1764    0.6621   -8.3881 N   0  0  0  0  0
    6.1586    0.1671   -9.2118 C   0  0  0  0  0
    6.6423   -0.9515   -9.0957 O   0  0  0  0  0
    6.6435    1.0857  -10.2840 C   0  0  0  0  0
    7.9264    0.8802  -10.8113 C   0  0  0  0  0
    8.4035    1.6996  -11.8369 C   0  0  0  0  0
    7.5948    2.7127  -12.3368 C   0  0  0  0  0
    6.3134    2.9224  -11.8333 C   0  0  0  0  0
    5.8329    2.1057  -10.8067 C   0  0  0  0  0
    8.0480    3.4934  -13.3251 F   0  0  0  0  0
    3.7251    2.0413   -0.2389 C   0  0  0  0  0
    4.7446    2.7195   -0.3492 O   0  0  0  0  0
    2.5651    2.5892    0.2599 N   0  0  0  0  0
    2.4016    4.0172    0.5611 C   0  0  0  0  0
    2.1148    4.7989   -0.7336 C   0  0  0  0  0
    1.9621    6.3163   -0.5601 C   0  0  0  0  0
    1.7141    7.0658   -1.8702 C   0  0  0  0  0
    2.8992    7.0170   -2.7173 N   0  0  0  0  0
    2.9707    6.2003   -3.6878 C   0  0  0  0  0
    2.0986    5.2593   -4.1147 N   0  0  0  0  0
    4.0726    6.1766   -4.4653 N   0  0  0  0  0
    1.2222    4.1010    1.5560 C   0  0  0  0  0
    0.3750    3.2109    1.6471 O   0  0  0  0  0
    1.1810    5.2436    2.3168 N   0  0  0  0  0
    0.0376    5.5707    3.1740 C   0  0  0  0  0
    0.5153    6.4371    4.3415 C   0  0  0  0  0
   -0.5569    6.7487    5.3332 C   0  0  0  0  0
   -1.2858    7.9194    5.3958 C   0  0  0  0  0
   -2.1499    7.8308    6.4517 N   0  0  0  0  0
   -2.0065    6.6166    7.0810 C   0  0  0  0  0
   -2.6702    6.0985    8.1986 C   0  0  0  0  0
   -2.3132    4.8171    8.6268 C   0  0  0  0  0
   -1.3327    4.0848    7.9614 C   0  0  0  0  0
   -0.6765    4.6192    6.8467 C   0  0  0  0  0
   -1.0165    5.9112    6.3965 C   0  0  0  0  0
   -0.9661    6.3483    2.3042 C   0  0  0  0  0
   -0.7435    7.4650    1.8408 O   0  0  0  0  0
   -2.1006    5.6714    1.9555 N   0  0  0  0  0
   -0.0693   -1.2743   -0.9975 H   0  0  0  0  0
    0.3867   -2.7394   -1.8744 H   0  0  0  0  0
    0.3874   -1.1751   -2.7079 H   0  0  0  0  0
    2.2333   -1.9493   -0.3857 H   0  0  0  0  0
    2.9639   -1.6026   -3.3402 H   0  0  0  0  0
    2.6088   -3.1632   -2.5938 H   0  0  0  0  0
    3.9908   -2.2508   -2.0352 H   0  0  0  0  0
    2.1392    0.5812   -2.1319 H   0  0  0  0  0
    1.5125    0.4080   -0.5171 H   0  0  0  0  0
    3.8034    0.0005    0.3849 H   0  0  0  0  0
    5.6026   -0.4859   -1.0045 H   0  0  0  0  0
    4.2244    1.1408   -3.2116 H   0  0  0  0  0
    6.7785    0.8007   -3.8531 H   0  0  0  0  0
    6.5660   -0.8705   -3.2679 H   0  0  0  0  0
    5.1715   -1.3688   -5.0260 H   0  0  0  0  0
    4.9817   -1.1658   -7.3621 H   0  0  0  0  0
    2.8447    1.0314   -6.9952 H   0  0  0  0  0
    2.8035   -0.5373   -6.2290 H   0  0  0  0  0
    2.3259   -2.6061   -7.5614 H   0  0  0  0  0
    1.2330   -3.5316   -9.5700 H   0  0  0  0  0
    0.7238   -2.0690  -11.5053 H   0  0  0  0  0
    1.2956    0.3422  -11.4211 H   0  0  0  0  0
    2.3749    1.2916   -9.4159 H   0  0  0  0  0
    5.1164    1.6683   -8.2834 H   0  0  0  0  0
    8.5537    0.0783  -10.4264 H   0  0  0  0  0
    9.3946    1.5480  -12.2505 H   0  0  0  0  0
    5.6963    3.7108  -12.2530 H   0  0  0  0  0
    4.8184    2.2548  -10.4488 H   0  0  0  0  0
    1.7889    2.0011    0.5417 H   0  0  0  0  0
    3.3162    4.3779    1.0441 H   0  0  0  0  0
    1.2039    4.4037   -1.2004 H   0  0  0  0  0
    2.9356    4.6008   -1.4316 H   0  0  0  0  0
    2.8507    6.7232   -0.0614 H   0  0  0  0  0
    1.0999    6.5255    0.0769 H   0  0  0  0  0
    1.5160    8.1186   -1.6339 H   0  0  0  0  0
    0.8056    6.7034   -2.3658 H   0  0  0  0  0
    1.3617    5.0505   -3.4580 H   0  0  0  0  0
    2.5851    4.4104   -4.3792 H   0  0  0  0  0
    4.6663    6.9746   -4.2588 H   0  0  0  0  0
    3.8597    6.1198   -5.4529 H   0  0  0  0  0
    1.7743    6.0219    2.0482 H   0  0  0  0  0
   -0.4227    4.6446    3.5333 H   0  0  0  0  0
    0.9484    7.3748    3.9688 H   0  0  0  0  0
    1.3355    5.9210    4.8597 H   0  0  0  0  0
   -1.2558    8.8090    4.7785 H   0  0  0  0  0
   -2.7976    8.5531    6.7358 H   0  0  0  0  0
   -3.4324    6.6673    8.7209 H   0  0  0  0  0
   -2.8080    4.3869    9.4944 H   0  0  0  0  0
   -1.0697    3.0903    8.3125 H   0  0  0  0  0
    0.0901    4.0404    6.3406 H   0  0  0  0  0
   -2.2330    4.6905    2.1680 H   0  0  0  0  0
   -2.7548    6.1260    1.3330 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 30  1  0  0  0
  5  6  1  0  0  0
  5 67  1  0  0  0
  6  7  2  0  0  0
  6 68  1  0  0  0
  7  8  1  0  0  0
  7 69  1  0  0  0
  8  9  1  0  0  0
  8 70  1  0  0  0
  8 71  1  0  0  0
  9 10  1  0  0  0
  9 72  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 73  1  0  0  0
 13 14  1  0  0  0
 13 74  1  0  0  0
 13 75  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 76  1  0  0  0
 16 17  2  0  0  0
 16 77  1  0  0  0
 17 18  1  0  0  0
 17 78  1  0  0  0
 18 19  2  0  0  0
 18 79  1  0  0  0
 19 80  1  0  0  0
 20 21  1  0  0  0
 20 81  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 82  1  0  0  0
 25 26  2  0  0  0
 25 83  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 84  1  0  0  0
 28 85  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 86  1  0  0  0
 33 41  1  0  0  0
 33 34  1  0  0  0
 33 87  1  0  0  0
 34 35  1  0  0  0
 34 88  1  0  0  0
 34 89  1  0  0  0
 35 36  1  0  0  0
 35 90  1  0  0  0
 35 91  1  0  0  0
 36 37  1  0  0  0
 36 92  1  0  0  0
 36 93  1  0  0  0
 37 38  2  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 39 94  1  0  0  0
 39 95  1  0  0  0
 40 96  1  0  0  0
 40 97  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 43 98  1  0  0  0
 44 55  1  0  0  0
 44 45  1  0  0  0
 44 99  1  0  0  0
 45 46  1  0  0  0
 45100  1  0  0  0
 45101  1  0  0  0
 46 54  1  0  0  0
 46 47  2  0  0  0
 47 48  1  0  0  0
 47102  1  0  0  0
 48 49  1  0  0  0
 48103  1  0  0  0
 49 54  1  0  0  0
 49 50  2  0  0  0
 50 51  1  0  0  0
 50104  1  0  0  0
 51 52  2  0  0  0
 51105  1  0  0  0
 52 53  1  0  0  0
 52106  1  0  0  0
 53 54  2  0  0  0
 53107  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57108  1  0  0  0
 57109  1  0  0  0
M  END

>  <Chemical Name>
Peptide analogue, 19

>  <PubChem CID>
25138123

>  <Formula>
C42H52FN9O5

>  <Molecular Weight>
781.934000

>  <IUPAC Name>
N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C=CCNC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)F)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(C)C[C@H](/C=C/CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-8,10-14,16-19,25-26,29,34-36,49H,9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b12-8+/t29-,34-,35-,36-/m0/s1

>  <InChI Key>
OXILFLCUDLSQBZ-WHECAKDPSA-N

