
 Ac-His-DPhe-Arg-Trp-NH2

 93 96  0  0  0  0  0  0  0  0999 V2000
    3.4214    0.9797    2.7446 C   0  0  0  0  0
    3.8513    0.7618    1.3213 C   0  0  0  0  0
    4.0639   -0.3501    0.8530 O   0  0  0  0  0
    3.9893    1.9207    0.6018 N   0  0  0  0  0
    4.3535    1.9165   -0.8157 C   0  0  0  0  0
    3.1139    1.6500   -1.6886 C   0  0  0  0  0
    3.3949    1.7197   -3.1496 C   0  0  0  0  0
    4.1598    0.9385   -3.9855 C   0  0  0  0  0
    4.1350    1.4256   -5.2651 N   0  0  0  0  0
    3.3457    2.4735   -5.2258 C   0  0  0  0  0
    2.8696    2.6931   -3.9652 N   0  0  0  0  0
    4.9273    3.3113   -1.1194 C   0  0  0  0  0
    4.2867    4.3213   -0.8310 O   0  0  0  0  0
    6.1571    3.3135   -1.7404 N   0  0  0  0  0
    7.0183    4.4894   -1.9886 C   0  0  0  0  0
    6.3001    5.8491   -1.9858 C   0  0  0  0  0
    7.1195    7.0101   -2.5012 C   0  0  0  0  0
    7.8374    7.7983   -1.5944 C   0  0  0  0  0
    8.6123    8.8726   -2.0282 C   0  0  0  0  0
    8.6734    9.1748   -3.3806 C   0  0  0  0  0
    7.9673    8.3932   -4.2958 C   0  0  0  0  0
    7.1963    7.3117   -3.8604 C   0  0  0  0  0
    8.2172    4.4550   -0.9984 C   0  0  0  0  0
    8.1608    3.9368    0.1154 O   0  0  0  0  0
    9.3806    5.0145   -1.4915 N   0  0  0  0  0
   10.6155    5.1084   -0.7120 C   0  0  0  0  0
   11.8399    4.9191   -1.6254 C   0  0  0  0  0
   11.9129    3.5145   -2.2325 C   0  0  0  0  0
   13.1902    3.3192   -3.0492 C   0  0  0  0  0
   13.1989    1.9760   -3.6192 N   0  0  0  0  0
   13.7695    1.0126   -3.0079 C   0  0  0  0  0
   14.4255    0.9795   -1.8297 N   0  0  0  0  0
   13.7427   -0.2269   -3.5455 N   0  0  0  0  0
   10.6778    6.4936   -0.0265 C   0  0  0  0  0
   11.3115    7.4457   -0.4874 O   0  0  0  0  0
    9.9048    6.6158    1.1133 N   0  0  0  0  0
   10.0284    7.8023    1.9679 C   0  0  0  0  0
    8.8190    8.0084    2.8985 C   0  0  0  0  0
    7.5494    8.3515    2.1837 C   0  0  0  0  0
    7.2933    9.5019    1.4638 C   0  0  0  0  0
    6.0428    9.3927    0.9088 N   0  0  0  0  0
    5.4543    8.2130    1.2999 C   0  0  0  0  0
    4.2037    7.6798    0.9695 C   0  0  0  0  0
    3.8616    6.4427    1.5226 C   0  0  0  0  0
    4.7371    5.7667    2.3672 C   0  0  0  0  0
    5.9927    6.3052    2.6675 C   0  0  0  0  0
    6.3648    7.5499    2.1208 C   0  0  0  0  0
   11.2893    7.6678    2.8447 C   0  0  0  0  0
   11.9122    6.6202    3.0041 O   0  0  0  0  0
   11.6709    8.7987    3.5157 N   0  0  0  0  0
    4.2366    1.4380    3.3098 H   0  0  0  0  0
    3.1648    0.0185    3.2003 H   0  0  0  0  0
    2.5388    1.6245    2.7770 H   0  0  0  0  0
    3.7481    2.8159    1.0145 H   0  0  0  0  0
    5.1122    1.1420   -0.9798 H   0  0  0  0  0
    2.3206    2.3678   -1.4334 H   0  0  0  0  0
    2.7034    0.6596   -1.4560 H   0  0  0  0  0
    4.7389    0.0599   -3.7329 H   0  0  0  0  0
    3.0833    3.1045   -6.0644 H   0  0  0  0  0
    2.2485    3.4426   -3.6883 H   0  0  0  0  0
    6.6474    2.4265   -1.7690 H   0  0  0  0  0
    7.4322    4.3029   -2.9893 H   0  0  0  0  0
    5.9718    6.0888   -0.9671 H   0  0  0  0  0
    5.3881    5.7910   -2.5951 H   0  0  0  0  0
    7.8140    7.5568   -0.5349 H   0  0  0  0  0
    9.1782    9.4558   -1.3047 H   0  0  0  0  0
    9.2756   10.0100   -3.7206 H   0  0  0  0  0
    8.0204    8.6312   -5.3573 H   0  0  0  0  0
    6.6536    6.7172   -4.5907 H   0  0  0  0  0
    9.3156    5.6265   -2.2993 H   0  0  0  0  0
   10.6197    4.3388    0.0675 H   0  0  0  0  0
   12.7514    5.1062   -1.0451 H   0  0  0  0  0
   11.8262    5.6601   -2.4360 H   0  0  0  0  0
   11.0431    3.3398   -2.8805 H   0  0  0  0  0
   11.8671    2.7640   -1.4336 H   0  0  0  0  0
   14.0810    3.5325   -2.4497 H   0  0  0  0  0
   13.2100    4.0380   -3.8780 H   0  0  0  0  0
   14.7016    1.8838   -1.4667 H   0  0  0  0  0
   15.2126    0.3410   -1.8461 H   0  0  0  0  0
   13.1159   -0.2351   -4.3448 H   0  0  0  0  0
   13.4644   -0.9282   -2.8712 H   0  0  0  0  0
    9.5518    5.7572    1.5254 H   0  0  0  0  0
   10.1676    8.6770    1.3203 H   0  0  0  0  0
    9.0220    8.8198    3.6091 H   0  0  0  0  0
    8.6761    7.1088    3.5108 H   0  0  0  0  0
    7.9064   10.3680    1.2502 H   0  0  0  0  0
    5.6217   10.0611    0.2782 H   0  0  0  0  0
    3.5251    8.1921    0.2937 H   0  0  0  0  0
    2.9069    5.9920    1.2670 H   0  0  0  0  0
    4.4564    4.8050    2.7844 H   0  0  0  0  0
    6.6738    5.7568    3.3131 H   0  0  0  0  0
   11.2880    9.7109    3.3145 H   0  0  0  0  0
   12.5203    8.7464    4.0615 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  2  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 11 60  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 65  1  0  0  0
 19 20  2  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 22  2  0  0  0
 21 68  1  0  0  0
 22 69  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 70  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 27 28  1  0  0  0
 27 72  1  0  0  0
 27 73  1  0  0  0
 28 29  1  0  0  0
 28 74  1  0  0  0
 28 75  1  0  0  0
 29 30  1  0  0  0
 29 76  1  0  0  0
 29 77  1  0  0  0
 30 31  2  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 82  1  0  0  0
 37 48  1  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 38 39  1  0  0  0
 38 84  1  0  0  0
 38 85  1  0  0  0
 39 47  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 86  1  0  0  0
 41 42  1  0  0  0
 41 87  1  0  0  0
 42 47  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 88  1  0  0  0
 44 45  2  0  0  0
 44 89  1  0  0  0
 45 46  1  0  0  0
 45 90  1  0  0  0
 46 47  2  0  0  0
 46 91  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 92  1  0  0  0
 50 93  1  0  0  0
M  END

>  <Chemical Name>
Ac-His-DPhe-Arg-Trp-NH2

>  <PubChem CID>
10484741

>  <Formula>
C34H43N11O5

>  <Molecular Weight>
685.790000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)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/C34H43N11O5/c1-20(46)42-29(16-23-18-38-19-41-23)33(50)45-28(14-21-8-3-2-4-9-21)32(49)43-26(12-7-13-39-34(36)37)31(48)44-27(30(35)47)15-22-17-40-25-11-6-5-10-24(22)25/h2-6,8-11,17-19,26-29,40H,7,12-16H2,1H3,(H2,35,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,36,37,39)/t26-,27-,28-,29-/m0/s1

>  <InChI Key>
DFCJPPDAOZROBS-DZUOILHNSA-N

