
 DPhe6-Bn(6-13)NH2

134137  0  0  0  0  0  0  0  0999 V2000
   11.0324    0.1580   -5.8594 C   0  0  0  0  0
   10.7500    1.6561   -6.0264 C   0  0  0  0  0
    9.2729    1.8496   -6.3672 C   0  0  0  0  0
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   11.1593    3.9334   -4.8193 C   0  0  0  0  0
    9.7449    4.5350   -4.7448 C   0  0  0  0  0
    9.2598    5.1920   -5.6628 O   0  0  0  0  0
    9.0327    4.2986   -3.6033 N   0  0  0  0  0
   11.8877    4.4817   -3.6663 N   0  0  0  0  0
   12.9499    5.3240   -3.6124 C   0  0  0  0  0
   13.1187    5.9471   -2.5584 O   0  0  0  0  0
   13.8843    5.5825   -4.8061 C   0  0  0  0  0
   14.3636    4.3190   -5.5339 C   0  0  0  0  0
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   16.9537    4.2410   -5.9155 C   0  0  0  0  0
   17.8250    4.7071   -6.8607 N   0  0  0  0  0
   17.0807    5.2991   -7.7650 C   0  0  0  0  0
   15.7544    5.2239   -7.4474 N   0  0  0  0  0
   13.2849    6.5702   -5.7092 N   0  0  0  0  0
   13.3614    7.9334   -5.6039 C   0  0  0  0  0
   12.6159    8.6204   -6.3004 O   0  0  0  0  0
   14.3950    8.5622   -4.6647 C   0  0  0  0  0
   15.7577    8.3483   -5.1528 N   0  0  0  0  0
   16.4774    9.3390   -5.7803 C   0  0  0  0  0
   16.8315    9.1426   -6.9431 O   0  0  0  0  0
   16.8810   10.6140   -4.9861 C   0  0  0  0  0
   16.3757   11.9004   -5.6811 C   0  0  0  0  0
   14.8591   12.0761   -5.6202 C   0  0  0  0  0
   17.0634   13.1575   -5.1418 C   0  0  0  0  0
   16.5715   10.5119   -3.5553 N   0  0  0  0  0
   17.4697   10.9065   -2.5829 C   0  0  0  0  0
   18.4646   11.5883   -2.8129 O   0  0  0  0  0
   17.1812   10.3204   -1.1788 C   0  0  0  0  0
   17.5528    8.8370   -1.2210 C   0  0  0  0  0
   18.0135   11.0213   -0.2078 N   0  0  0  0  0
   17.8427   11.3136    1.1062 C   0  0  0  0  0
   18.7794   11.8940    1.6670 O   0  0  0  0  0
   16.5358   10.9724    1.8724 C   0  0  0  0  0
   16.2751    9.4576    1.9398 C   0  0  0  0  0
   15.3224    9.0469    3.0256 C   0  0  0  0  0
   15.6729    8.4183    4.2054 C   0  0  0  0  0
   14.5475    8.2740    4.9678 N   0  0  0  0  0
   13.4566    8.7780    4.3017 C   0  0  0  0  0
   12.1176    8.8552    4.7044 C   0  0  0  0  0
   11.2054    9.4299    3.8161 C   0  0  0  0  0
   11.6177    9.8984    2.5717 C   0  0  0  0  0
   12.9607    9.8112    2.1838 C   0  0  0  0  0
   13.9050    9.2489    3.0676 C   0  0  0  0  0
   16.7201   11.5137    3.2346 N   0  0  0  0  0
   16.2867   12.5808    3.9325 C   0  0  0  0  0
   16.8596   12.7473    5.0211 O   0  0  0  0  0
   15.0876   13.4955    3.5775 C   0  0  0  0  0
   14.4986   13.4215    2.1791 C   0  0  0  0  0
   13.4314   14.4851    1.9106 C   0  0  0  0  0
   12.8440   14.3092    0.5268 C   0  0  0  0  0
   13.3341   13.6031   -0.3481 O   0  0  0  0  0
   11.7105   15.0307    0.3010 N   0  0  0  0  0
   14.0550   13.2360    4.5842 N   0  0  0  0  0
   13.7717   13.8946    5.7448 C   0  0  0  0  0
   13.0333   13.3139    6.5502 O   0  0  0  0  0
   14.3117   15.3070    6.0718 C   0  0  0  0  0
   15.8018   15.2840    6.4496 C   0  0  0  0  0
   16.3105   16.5797    7.0407 C   0  0  0  0  0
   16.1512   16.8522    8.4050 C   0  0  0  0  0
   16.6470   18.0380    8.9495 C   0  0  0  0  0
   17.2984   18.9638    8.1353 C   0  0  0  0  0
   17.4563   18.7047    6.7756 C   0  0  0  0  0
   16.9660   17.5180    6.2306 C   0  0  0  0  0
   13.9696   16.2762    4.9953 N   0  0  0  0  0
   12.0942   -0.0203   -5.6596 H   0  0  0  0  0
   10.7697   -0.3935   -6.7686 H   0  0  0  0  0
   10.4549   -0.2637   -5.0292 H   0  0  0  0  0
   11.3505    2.0167   -6.8709 H   0  0  0  0  0
    8.6360    1.6914   -5.4904 H   0  0  0  0  0
    8.9529    1.1469   -7.1445 H   0  0  0  0  0
    9.0859    2.8525   -6.7578 H   0  0  0  0  0
   12.2234    2.0981   -4.5304 H   0  0  0  0  0
   10.5951    2.0428   -3.8967 H   0  0  0  0  0
   11.6118    4.2881   -5.7462 H   0  0  0  0  0
    9.2906    3.5996   -2.9191 H   0  0  0  0  0
    8.0840    4.6461   -3.5806 H   0  0  0  0  0
   11.3671    4.5168   -2.7953 H   0  0  0  0  0
   14.7724    6.0325   -4.3473 H   0  0  0  0  0
   13.6300    3.9671   -6.2659 H   0  0  0  0  0
   14.5075    3.5058   -4.8114 H   0  0  0  0  0
   17.3119    3.7105   -5.0418 H   0  0  0  0  0
   17.4389    5.7962   -8.6578 H   0  0  0  0  0
   14.9993    5.6186   -7.9936 H   0  0  0  0  0
   12.4918    6.2908   -6.2781 H   0  0  0  0  0
   14.3126    8.1205   -3.6689 H   0  0  0  0  0
   14.1698    9.6264   -4.5813 H   0  0  0  0  0
   15.8166    7.5237   -5.7425 H   0  0  0  0  0
   17.9785   10.6133   -5.0572 H   0  0  0  0  0
   16.6441   11.8303   -6.7443 H   0  0  0  0  0
   14.4963   12.1068   -4.5882 H   0  0  0  0  0
   14.3502   11.2638   -6.1476 H   0  0  0  0  0
   14.5588   13.0101   -6.1078 H   0  0  0  0  0
   16.7743   13.3648   -4.1068 H   0  0  0  0  0
   16.7906   14.0321   -5.7426 H   0  0  0  0  0
   18.1530   13.0574   -5.1863 H   0  0  0  0  0
   15.9080    9.8016   -3.2919 H   0  0  0  0  0
   16.1279   10.4665   -0.9217 H   0  0  0  0  0
   18.5523    8.6965   -1.6510 H   0  0  0  0  0
   16.8492    8.2704   -1.8395 H   0  0  0  0  0
   17.5728    8.3817   -0.2287 H   0  0  0  0  0
   18.8937   11.3787   -0.5777 H   0  0  0  0  0
   15.7151   11.4644    1.3627 H   0  0  0  0  0
   17.2250    8.9250    2.0804 H   0  0  0  0  0
   15.8601    9.1105    0.9879 H   0  0  0  0  0
   16.6339    8.0916    4.5799 H   0  0  0  0  0
   14.5184    7.8716    5.8944 H   0  0  0  0  0
   11.7950    8.4913    5.6757 H   0  0  0  0  0
   10.1606    9.5111    4.1046 H   0  0  0  0  0
   10.8906   10.3401    1.8953 H   0  0  0  0  0
   13.2624   10.1838    1.2098 H   0  0  0  0  0
   17.5428   11.1410    3.6985 H   0  0  0  0  0
   15.4764   14.5075    3.7021 H   0  0  0  0  0
   14.0357   12.4429    2.0237 H   0  0  0  0  0
   15.3000   13.5419    1.4405 H   0  0  0  0  0
   13.8683   15.4879    1.9727 H   0  0  0  0  0
   12.6196   14.4125    2.6428 H   0  0  0  0  0
   11.2197   15.5164    1.0394 H   0  0  0  0  0
   11.2548   14.9269   -0.5960 H   0  0  0  0  0
   13.6669   12.2975    4.5931 H   0  0  0  0  0
   13.7381   15.6298    6.9518 H   0  0  0  0  0
   16.4219   15.0576    5.5785 H   0  0  0  0  0
   15.9922   14.4703    7.1623 H   0  0  0  0  0
   15.6558   16.1340    9.0554 H   0  0  0  0  0
   16.5331   18.2358   10.0120 H   0  0  0  0  0
   17.6912   19.8826    8.5629 H   0  0  0  0  0
   17.9723   19.4215    6.1419 H   0  0  0  0  0
   17.1163   17.3228    5.1718 H   0  0  0  0  0
   14.7463   16.3266    4.3406 H   0  0  0  0  0
   13.9559   17.2025    5.4297 H   0  0  0  0  0
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M  END

>  <Chemical Name>
DPhe6-Bn(6-13)NH2

>  <PubChem CID>
10240613

>  <Formula>
C47H65N13O9

>  <Molecular Weight>
956.119000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C47H65N13O9/c1-25(2)17-35(41(50)63)58-46(68)37(20-30-22-51-24-54-30)56-39(62)23-53-47(69)40(26(3)4)60-42(64)27(5)55-45(67)36(19-29-21-52-33-14-10-9-13-31(29)33)59-44(66)34(15-16-38(49)61)57-43(65)32(48)18-28-11-7-6-8-12-28/h6-14,21-22,24-27,32,34-37,40,52H,15-20,23,48H2,1-5H3,(H2,49,61)(H2,50,63)(H,51,54)(H,53,69)(H,55,67)(H,56,62)(H,57,65)(H,58,68)(H,59,66)(H,60,64)/t27-,32+,34-,35-,36-,37-,40-/m0/s1

>  <InChI Key>
AQHJDHQJVSSGSA-VCKQZXTJSA-N

