
 azaFVPTDVGPFAF-NH2

167171  0  0  0  0  0  0  0  0999 V2000
    1.6849    1.2010    4.8387 C   0  0  0  0  0
    1.6875    0.4600    3.4949 C   0  0  0  0  0
    0.2688   -0.0699    3.2343 C   0  0  0  0  0
    2.1741    1.3685    2.3325 C   0  0  0  0  0
    3.5604    1.9705    2.6533 C   0  0  0  0  0
    3.6188    3.1242    3.0937 O   0  0  0  0  0
    4.7128    1.2437    2.6551 N   0  0  0  0  0
    5.0845    0.1617    1.7495 C   0  0  0  0  0
    5.5772    0.8231    0.4615 C   0  0  0  0  0
    4.7646    1.1431   -0.4127 O   0  0  0  0  0
    6.8921    1.2300    0.4063 N   0  0  0  0  0
    7.3240    2.1425   -0.6410 C   0  0  0  0  0
    8.7972    2.3959   -0.3708 C   0  0  0  0  0
    8.9300    2.0266    1.0992 C   0  0  0  0  0
    8.0465    0.7957    1.2312 C   0  0  0  0  0
    8.5349   -0.5547    0.6125 C   0  0  0  0  0
    7.7661   -1.2230   -0.0980 O   0  0  0  0  0
    9.6968   -1.1910    0.8896 N   0  0  0  0  0
   10.9721   -0.8415    1.5409 C   0  0  0  0  0
   11.8329    0.0962    0.6829 C   0  0  0  0  0
   13.2141    0.3610    1.2278 C   0  0  0  0  0
   14.2751   -0.5046    0.9329 C   0  0  0  0  0
   15.5588   -0.2365    1.4104 C   0  0  0  0  0
   15.7924    0.8931    2.1921 C   0  0  0  0  0
   14.7413    1.7532    2.5020 C   0  0  0  0  0
   13.4578    1.4887    2.0231 C   0  0  0  0  0
   10.7068   -0.4474    3.0012 C   0  0  0  0  0
   10.5277    0.7242    3.3440 O   0  0  0  0  0
   10.4826   -1.3948    3.9591 N   0  0  0  0  0
   10.7254   -2.8442    4.0043 C   0  0  0  0  0
   10.0900   -3.6708    2.8936 C   0  0  0  0  0
   12.2368   -3.1054    4.1204 C   0  0  0  0  0
   12.9808   -2.9815    3.1418 O   0  0  0  0  0
   12.8309   -3.3848    5.3143 N   0  0  0  0  0
   12.2784   -3.7050    6.6403 C   0  0  0  0  0
   11.4308   -2.5939    7.2747 C   0  0  0  0  0
   11.2338   -2.8067    8.7593 C   0  0  0  0  0
   12.1533   -2.2946    9.6837 C   0  0  0  0  0
   11.9749   -2.5146   11.0508 C   0  0  0  0  0
   10.8809   -3.2493   11.5052 C   0  0  0  0  0
    9.9623   -3.7645   10.5939 C   0  0  0  0  0
   10.1368   -3.5447    9.2276 C   0  0  0  0  0
   11.5539   -5.0601    6.5441 C   0  0  0  0  0
   10.3681   -5.1824    6.2523 O   0  0  0  0  0
   12.3536   -6.1642    6.6459 N   0  0  0  0  0
    2.0967    0.6586    1.0570 N   0  0  0  0  0
    1.6295    1.0816   -0.1439 C   0  0  0  0  0
    1.1174    0.2180   -0.8735 O   0  0  0  0  0
    1.4342    2.5577   -0.5412 C   0  0  0  0  0
    0.0514    2.9836   -0.0570 C   0  0  0  0  0
   -0.9897    2.8020   -1.1326 C   0  0  0  0  0
   -1.7453    3.7011   -1.4721 O   0  0  0  0  0
   -1.0798    1.5661   -1.6648 O   0  0  0  0  0
    2.4900    3.4645   -0.1059 N   0  0  0  0  0
    3.4888    4.0557   -0.8223 C   0  0  0  0  0
    4.4422    4.4977   -0.1690 O   0  0  0  0  0
    3.5180    4.1492   -2.3680 C   0  0  0  0  0
    4.4453    3.0694   -2.9940 C   0  0  0  0  0
    3.7839    1.7476   -3.3686 C   0  0  0  0  0
    5.0684    3.6186   -4.1653 O   0  0  0  0  0
    2.2103    4.3074   -3.0407 N   0  0  0  0  0
    2.1585    5.0781   -4.1817 C   0  0  0  0  0
    2.2377    4.4971   -5.2636 O   0  0  0  0  0
    1.7501    6.5703   -4.0254 C   0  0  0  0  0
    2.7539    7.4157   -3.2464 C   0  0  0  0  0
    3.8085    7.7267   -4.3010 C   0  0  0  0  0
    2.9753    7.9534   -5.5567 C   0  0  0  0  0
    1.7339    7.2210   -5.3397 N   0  0  0  0  0
    0.7510    7.2636   -6.3013 C   0  0  0  0  0
    0.9714    7.8226   -7.3875 O   0  0  0  0  0
   -0.6887    6.7269   -6.0562 C   0  0  0  0  0
   -0.8447    5.1918   -5.8878 C   0  0  0  0  0
   -1.3019    4.7097   -4.5097 C   0  0  0  0  0
   -1.8454    4.6471   -6.9244 C   0  0  0  0  0
   -1.3552    7.5355   -5.0349 N   0  0  0  0  0
   -1.7973    8.8167   -5.0052 C   0  0  0  0  0
   -1.9778    9.2793   -3.8727 O   0  0  0  0  0
   -2.0370    9.5554   -6.1478 N   0  0  0  0  0
   -2.4573   10.9563   -6.0176 C   0  0  0  0  0
   -1.3105   11.9176   -6.2325 C   0  0  0  0  0
   -0.9808   12.3546   -7.5241 C   0  0  0  0  0
    0.0880   13.2283   -7.7258 C   0  0  0  0  0
    0.8402   13.6703   -6.6393 C   0  0  0  0  0
    0.5293   13.2334   -5.3522 C   0  0  0  0  0
   -0.5376   12.3566   -5.1491 C   0  0  0  0  0
   -1.9839    9.0740   -7.4768 N   0  0  0  0  0
    2.6968    1.4843    5.1435 H   0  0  0  0  0
    1.2770    0.5662    5.6329 H   0  0  0  0  0
    1.0751    2.1098    4.7880 H   0  0  0  0  0
    2.3594   -0.4034    3.5848 H   0  0  0  0  0
   -0.4402    0.7529    3.0910 H   0  0  0  0  0
   -0.0820   -0.6740    4.0781 H   0  0  0  0  0
    0.2326   -0.7078    2.3458 H   0  0  0  0  0
    1.4883    2.2206    2.2616 H   0  0  0  0  0
    5.4850    1.8468    2.9203 H   0  0  0  0  0
    4.2448   -0.4990    1.5378 H   0  0  0  0  0
    5.8648   -0.4336    2.2260 H   0  0  0  0  0
    6.7419    3.0646   -0.5548 H   0  0  0  0  0
    7.1571    1.6945   -1.6252 H   0  0  0  0  0
    9.4163    1.7361   -0.9895 H   0  0  0  0  0
    9.0882    3.4291   -0.5792 H   0  0  0  0  0
    9.9562    1.9213    1.4173 H   0  0  0  0  0
    8.5075    2.8398    1.7065 H   0  0  0  0  0
    7.7458    0.6134    2.2656 H   0  0  0  0  0
    9.7337   -2.0523    0.3553 H   0  0  0  0  0
   11.5317   -1.7777    1.5672 H   0  0  0  0  0
   11.3577    1.0503    0.4689 H   0  0  0  0  0
   11.9446   -0.3562   -0.3137 H   0  0  0  0  0
   14.1130   -1.3914    0.3243 H   0  0  0  0  0
   16.3774   -0.9094    1.1690 H   0  0  0  0  0
   16.7934    1.1034    2.5587 H   0  0  0  0  0
   14.9203    2.6341    3.1129 H   0  0  0  0  0
   12.6489    2.1734    2.2726 H   0  0  0  0  0
   10.3191   -0.9538    4.8563 H   0  0  0  0  0
   10.2247   -3.1640    4.9136 H   0  0  0  0  0
   10.6415   -3.6290    1.9520 H   0  0  0  0  0
    9.0560   -3.3622    2.7115 H   0  0  0  0  0
   10.0789   -4.7285    3.1823 H   0  0  0  0  0
   13.8313   -3.5053    5.2026 H   0  0  0  0  0
   13.1645   -3.8565    7.2721 H   0  0  0  0  0
   10.4415   -2.5043    6.8180 H   0  0  0  0  0
   11.9162   -1.6217    7.1174 H   0  0  0  0  0
   13.0108   -1.7145    9.3499 H   0  0  0  0  0
   12.6874   -2.1087   11.7647 H   0  0  0  0  0
   10.7415   -3.4171   12.5702 H   0  0  0  0  0
    9.1072   -4.3359   10.9464 H   0  0  0  0  0
    9.4069   -3.9555    8.5312 H   0  0  0  0  0
   13.3156   -6.1269    6.9532 H   0  0  0  0  0
   11.9089   -7.0717    6.5827 H   0  0  0  0  0
    2.1328   -0.3532    1.1018 H   0  0  0  0  0
    1.4529    2.5384   -1.6282 H   0  0  0  0  0
    0.0562    4.0504    0.2002 H   0  0  0  0  0
   -0.2901    2.4397    0.8298 H   0  0  0  0  0
   -0.4519    0.8685   -1.3608 H   0  0  0  0  0
    2.6850    3.5471    0.8865 H   0  0  0  0  0
    4.0412    5.0955   -2.5485 H   0  0  0  0  0
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    3.1183    1.8565   -4.2307 H   0  0  0  0  0
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 86167  1  0  0  0
M  END

>  <Chemical Name>
azaFVPTDVGPFAF-NH2

>  <PubChem CID>
11297807

>  <Formula>
C59H81N13O14

>  <Molecular Weight>
1196.374000

>  <IUPAC Name>
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[amino(benzyl)carbamoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C4CCCN4C(=O)C(C(C)C)NC(=O)N(CC5=CC=CC=C5)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)N(CC5=CC=CC=C5)N)O

>  <InChI Std. ID>
InChI=1S/C59H81N13O14/c1-33(2)47(67-53(80)42(30-46(75)76)66-57(84)49(36(6)73)68-55(82)44-25-17-27-71(44)58(85)48(34(3)4)69-59(86)72(61)32-39-22-14-9-15-23-39)56(83)62-31-45(74)70-26-16-24-43(70)54(81)65-41(29-38-20-12-8-13-21-38)52(79)63-35(5)51(78)64-40(50(60)77)28-37-18-10-7-11-19-37/h7-15,18-23,33-36,40-44,47-49,73H,16-17,24-32,61H2,1-6H3,(H2,60,77)(H,62,83)(H,63,79)(H,64,78)(H,65,81)(H,66,84)(H,67,80)(H,68,82)(H,69,86)(H,75,76)/t35-,36+,40-,41-,42-,43-,44-,47-,48-,49-/m0/s1

>  <InChI Key>
CXXKKQKRIBSWTK-HXAGHWRPSA-N

