
 Peptide analogue, 25a

112115  0  0  0  0  0  0  0  0999 V2000
    1.8827   -2.3074   -1.7686 C   0  0  0  0  0
    3.2318   -1.7174   -1.3418 C   0  0  0  0  0
    4.1173   -2.8459   -0.8107 C   0  0  0  0  0
    3.8573   -0.9463   -2.5296 C   0  0  0  0  0
    4.9192    0.1119   -2.1392 C   0  0  0  0  0
    6.3145   -0.5306   -1.9928 C   0  0  0  0  0
    7.3049    0.2836   -1.1556 C   0  0  0  0  0
    6.9543    0.3393    0.3480 C   0  0  0  0  0
    8.1175    0.7578    1.1156 N   0  0  0  0  0
    8.2362    1.2494    2.3750 C   0  0  0  0  0
    9.3778    1.3626    2.8345 O   0  0  0  0  0
    7.0439    1.8384    3.1447 C   0  0  0  0  0
    6.6982    3.2054    2.5226 C   0  0  0  0  0
    5.8794    4.0767    3.4491 C   0  0  0  0  0
    6.5123    4.8156    4.4583 C   0  0  0  0  0
    5.7633    5.5955    5.3389 C   0  0  0  0  0
    4.3757    5.6434    5.2204 C   0  0  0  0  0
    3.7366    4.9136    4.2206 C   0  0  0  0  0
    4.4836    4.1319    3.3366 C   0  0  0  0  0
    5.8671    0.9693    3.2324 N   0  0  0  0  0
    5.5452   -0.0685    4.0670 C   0  0  0  0  0
    4.5286   -0.7136    3.8066 O   0  0  0  0  0
    6.3781   -0.4886    5.2270 C   0  0  0  0  0
    6.4048   -1.8635    5.5256 C   0  0  0  0  0
    7.1472   -2.3469    6.6071 C   0  0  0  0  0
    7.8671   -1.4563    7.3909 C   0  0  0  0  0
    7.8217   -0.0903    7.1395 C   0  0  0  0  0
    7.0486    0.3963    6.0785 C   0  0  0  0  0
    8.5924   -1.9164    8.4186 F   0  0  0  0  0
    8.6054   -0.3335   -1.2871 O   0  0  0  0  0
    4.9609    1.1657   -3.2511 C   0  0  0  0  0
    5.7217    1.0514   -4.2166 O   0  0  0  0  0
    4.1202    2.2308   -3.2886 N   0  0  0  0  0
    3.2476    2.8714   -2.2958 C   0  0  0  0  0
    2.1673    1.9629   -1.7005 C   0  0  0  0  0
    1.0398    2.7885   -1.0686 C   0  0  0  0  0
   -0.1221    1.9100   -0.6102 C   0  0  0  0  0
   -1.1653    2.7412   -0.0192 N   0  0  0  0  0
   -2.0275    3.3192   -0.7637 C   0  0  0  0  0
   -2.1642    3.3219   -2.1088 N   0  0  0  0  0
   -2.9796    4.0985   -0.2099 N   0  0  0  0  0
    4.1358    3.5375   -1.2321 C   0  0  0  0  0
    4.5869    2.8876   -0.2832 O   0  0  0  0  0
    4.5643    4.8268   -1.3534 N   0  0  0  0  0
    4.1343    5.9307   -2.2323 C   0  0  0  0  0
    4.3220    5.7022   -3.7376 C   0  0  0  0  0
    4.2242    6.9782   -4.5247 C   0  0  0  0  0
    3.0685    7.5118   -5.0590 C   0  0  0  0  0
    3.3814    8.6820   -5.6915 N   0  0  0  0  0
    4.7263    8.9328   -5.5841 C   0  0  0  0  0
    5.4828   10.0043   -6.0731 C   0  0  0  0  0
    6.8557    9.9962   -5.8188 C   0  0  0  0  0
    7.4468    8.9575   -5.1038 C   0  0  0  0  0
    6.6750    7.8942   -4.6195 C   0  0  0  0  0
    5.2874    7.8767   -4.8614 C   0  0  0  0  0
    2.6966    6.3194   -1.8482 C   0  0  0  0  0
    1.6974    5.9319   -2.4446 O   0  0  0  0  0
    2.5728    7.0378   -0.6916 N   0  0  0  0  0
    2.0002   -3.0004   -2.6085 H   0  0  0  0  0
    1.1917   -1.5139   -2.0728 H   0  0  0  0  0
    1.4148   -2.8505   -0.9411 H   0  0  0  0  0
    3.0364   -1.0215   -0.5178 H   0  0  0  0  0
    4.5147   -3.4613   -1.6252 H   0  0  0  0  0
    3.5579   -3.5051   -0.1377 H   0  0  0  0  0
    4.9544   -2.4524   -0.2276 H   0  0  0  0  0
    3.0471   -0.4445   -3.0734 H   0  0  0  0  0
    4.2840   -1.6549   -3.2522 H   0  0  0  0  0
    4.6334    0.5845   -1.2009 H   0  0  0  0  0
    6.7617   -0.7151   -2.9796 H   0  0  0  0  0
    6.2501   -1.5288   -1.5556 H   0  0  0  0  0
    7.4081    1.3006   -1.5485 H   0  0  0  0  0
    6.6945   -0.6591    0.7182 H   0  0  0  0  0
    6.1130    1.0041    0.5351 H   0  0  0  0  0
    9.0070    0.4521    0.7282 H   0  0  0  0  0
    7.4214    2.0137    4.1487 H   0  0  0  0  0
    6.1626    3.0781    1.5790 H   0  0  0  0  0
    7.6151    3.7509    2.2612 H   0  0  0  0  0
    7.5948    4.7833    4.5671 H   0  0  0  0  0
    6.2622    6.1615    6.1215 H   0  0  0  0  0
    3.7918    6.2451    5.9124 H   0  0  0  0  0
    2.6531    4.9419    4.1341 H   0  0  0  0  0
    3.9672    3.5589    2.5679 H   0  0  0  0  0
    5.1696    1.0803    2.5059 H   0  0  0  0  0
    5.8333   -2.5635    4.9195 H   0  0  0  0  0
    7.1610   -3.4067    6.8413 H   0  0  0  0  0
    8.3718    0.5892    7.7816 H   0  0  0  0  0
    6.9560    1.4713    5.9694 H   0  0  0  0  0
    8.5028   -1.2865   -1.1161 H   0  0  0  0  0
    4.3079    2.7795   -4.1200 H   0  0  0  0  0
    2.7222    3.6424   -2.8575 H   0  0  0  0  0
    2.5760    1.2930   -0.9399 H   0  0  0  0  0
    1.7396    1.3406   -2.4950 H   0  0  0  0  0
    0.6721    3.5195   -1.7972 H   0  0  0  0  0
    1.4266    3.3617   -0.2168 H   0  0  0  0  0
    0.2300    1.2088    0.1559 H   0  0  0  0  0
   -0.5056    1.2925   -1.4301 H   0  0  0  0  0
   -1.6337    2.6119   -2.5970 H   0  0  0  0  0
   -3.1335    3.3247   -2.4004 H   0  0  0  0  0
   -2.7801    4.2256    0.7773 H   0  0  0  0  0
   -3.0572    4.9931   -0.6769 H   0  0  0  0  0
    5.1457    5.0927   -0.5671 H   0  0  0  0  0
    4.7782    6.7729   -1.9410 H   0  0  0  0  0
    3.5775    5.0093   -4.1423 H   0  0  0  0  0
    5.3002    5.2406   -3.9204 H   0  0  0  0  0
    2.0435    7.1551   -5.0348 H   0  0  0  0  0
    2.7211    9.2797   -6.1714 H   0  0  0  0  0
    5.0256   10.8129   -6.6349 H   0  0  0  0  0
    7.4732   10.8118   -6.1897 H   0  0  0  0  0
    8.5187    8.9681   -4.9235 H   0  0  0  0  0
    7.1531    7.0864   -4.0697 H   0  0  0  0  0
    3.3605    7.4037   -0.1741 H   0  0  0  0  0
    1.6398    7.2939   -0.3937 H   0  0  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 62  1  0  0  0
  3 63  1  0  0  0
  3 64  1  0  0  0
  3 65  1  0  0  0
  4  5  1  0  0  0
  4 66  1  0  0  0
  4 67  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 68  1  0  0  0
  6  7  1  0  0  0
  6 69  1  0  0  0
  6 70  1  0  0  0
  7 30  1  0  0  0
  7  8  1  0  0  0
  7 71  1  0  0  0
  8  9  1  0  0  0
  8 72  1  0  0  0
  8 73  1  0  0  0
  9 10  1  0  0  0
  9 74  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 75  1  0  0  0
 13 14  1  0  0  0
 13 76  1  0  0  0
 13 77  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 78  1  0  0  0
 16 17  2  0  0  0
 16 79  1  0  0  0
 17 18  1  0  0  0
 17 80  1  0  0  0
 18 19  2  0  0  0
 18 81  1  0  0  0
 19 82  1  0  0  0
 20 21  1  0  0  0
 20 83  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 84  1  0  0  0
 25 26  2  0  0  0
 25 85  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 86  1  0  0  0
 28 87  1  0  0  0
 30 88  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 89  1  0  0  0
 34 42  1  0  0  0
 34 35  1  0  0  0
 34 90  1  0  0  0
 35 36  1  0  0  0
 35 91  1  0  0  0
 35 92  1  0  0  0
 36 37  1  0  0  0
 36 93  1  0  0  0
 36 94  1  0  0  0
 37 38  1  0  0  0
 37 95  1  0  0  0
 37 96  1  0  0  0
 38 39  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 97  1  0  0  0
 40 98  1  0  0  0
 41 99  1  0  0  0
 41100  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44101  1  0  0  0
 45 56  1  0  0  0
 45 46  1  0  0  0
 45102  1  0  0  0
 46 47  1  0  0  0
 46103  1  0  0  0
 46104  1  0  0  0
 47 55  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48105  1  0  0  0
 49 50  1  0  0  0
 49106  1  0  0  0
 50 55  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51107  1  0  0  0
 52 53  2  0  0  0
 52108  1  0  0  0
 53 54  1  0  0  0
 53109  1  0  0  0
 54 55  2  0  0  0
 54110  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58111  1  0  0  0
 58112  1  0  0  0
M  END

>  <Chemical Name>
Peptide analogue, 25a

>  <PubChem CID>
25138130

>  <Formula>
C42H54FN9O6

>  <Molecular Weight>
799.949000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(CC(CNC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)F)O)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@@H](CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)F)O)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/C42H54FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,23,25,28,31,34-36,48,53H,8,13,18-22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/t28-,31-,34-,35-,36-/m0/s1

>  <InChI Key>
GCPYOJSLSJRNKG-ZDWAKIIJSA-N

