
 d[Arg4,Dab8]VP

136139  0  0  0  0  0  0  0  0999 V2000
    8.5921   -2.9992   -4.8718 C   0  0  0  0  0
    7.3740   -2.0851   -4.8790 C   0  0  0  0  0
    6.3967   -2.7794   -3.9309 C   0  0  0  0  0
    7.2809   -3.3609   -2.9163 N   0  0  0  0  0
    8.6238   -3.5566   -3.4554 C   0  0  0  0  0
    6.8419   -3.5330   -1.6147 C   0  0  0  0  0
    5.6646   -3.2940   -1.3229 O   0  0  0  0  0
    7.8740   -3.8404   -0.4923 C   0  0  0  0  0
    8.5821   -2.5240   -0.0940 C   0  0  0  0  0
    7.6693   -1.6373    1.2262 S   0  0  0  0  0
    8.8406    0.0255    1.5550 S   0  0  0  0  0
   10.1360   -0.6198    2.6691 C   0  0  0  0  0
   11.0547    0.5074    3.1361 C   0  0  0  0  0
   12.4501   -0.0483    3.2994 C   0  0  0  0  0
   12.8164   -0.6295    4.3137 O   0  0  0  0  0
   13.2249    0.0660    2.1696 N   0  0  0  0  0
   14.5306   -0.5918    2.0464 C   0  0  0  0  0
   14.7596   -0.8963    0.5486 C   0  0  0  0  0
   15.8295   -0.7870   -0.0381 O   0  0  0  0  0
   13.6547   -1.4891   -0.0473 N   0  0  0  0  0
   13.8836   -2.4758   -1.1067 C   0  0  0  0  0
   13.8278   -3.8110   -0.3493 C   0  0  0  0  0
   13.1547   -3.9310    0.6811 O   0  0  0  0  0
   14.5102   -4.8714   -0.8943 N   0  0  0  0  0
   14.3873   -6.1967   -0.2782 C   0  0  0  0  0
   13.0838   -6.7962   -0.8467 C   0  0  0  0  0
   13.0254   -7.3984   -1.9155 O   0  0  0  0  0
   11.9589   -6.4178   -0.1431 N   0  0  0  0  0
   10.6131   -6.5480   -0.6975 C   0  0  0  0  0
    9.7764   -5.4040   -0.0786 C   0  0  0  0  0
    9.9863   -4.9698    1.0505 O   0  0  0  0  0
    8.8046   -4.8938   -0.9134 N   0  0  0  0  0
   10.0062   -7.9098   -0.3805 C   0  0  0  0  0
    8.7113   -8.1222   -1.1270 C   0  0  0  0  0
    8.2183   -7.3065   -1.8995 O   0  0  0  0  0
    8.0865   -9.3018   -0.8596 N   0  0  0  0  0
   15.6212   -7.0530   -0.5676 C   0  0  0  0  0
   15.6709   -8.3483    0.2543 C   0  0  0  0  0
   15.7703   -8.1069    1.7625 C   0  0  0  0  0
   15.8266   -9.3888    2.4643 N   0  0  0  0  0
   16.9789   -9.8416    2.7821 C   0  0  0  0  0
   17.0773  -11.0199    3.4336 N   0  0  0  0  0
   18.2025   -9.3177    2.5330 N   0  0  0  0  0
   12.7923   -2.4486   -2.1812 C   0  0  0  0  0
   12.7552   -1.1307   -2.9197 C   0  0  0  0  0
   13.5900   -0.9061   -4.0225 C   0  0  0  0  0
   13.6028    0.3380   -4.6560 C   0  0  0  0  0
   12.7868    1.3681   -4.1920 C   0  0  0  0  0
   11.9506    1.1542   -3.0984 C   0  0  0  0  0
   11.9321   -0.0895   -2.4663 C   0  0  0  0  0
   15.6719    0.2020    2.6963 C   0  0  0  0  0
   17.0052   -0.5200    2.6800 C   0  0  0  0  0
   17.1506   -1.7982    3.2418 C   0  0  0  0  0
   18.3648   -2.4841    3.1442 C   0  0  0  0  0
   19.4424   -1.8829    2.5025 C   0  0  0  0  0
   19.3277   -0.6078    1.9664 C   0  0  0  0  0
   18.1131    0.0736    2.0565 C   0  0  0  0  0
   20.6407   -2.5214    2.3742 O   0  0  0  0  0
    5.5618   -3.8636   -4.6543 C   0  0  0  0  0
    5.9209   -4.4120   -5.6949 O   0  0  0  0  0
    4.3981   -4.2183   -4.0057 N   0  0  0  0  0
    3.4240   -5.1028   -4.6441 C   0  0  0  0  0
    2.5449   -5.7669   -3.5752 C   0  0  0  0  0
    1.5566   -6.7854   -4.1449 C   0  0  0  0  0
    0.8530   -7.4884   -3.0760 N   0  0  0  0  0
    2.5637   -4.2810   -5.6321 C   0  0  0  0  0
    2.2404   -3.1124   -5.4248 O   0  0  0  0  0
    2.1207   -4.9904   -6.7251 N   0  0  0  0  0
    1.2533   -4.4139   -7.7340 C   0  0  0  0  0
    0.3966   -5.5192   -8.3490 C   0  0  0  0  0
    0.7096   -6.7072   -8.3292 O   0  0  0  0  0
   -0.7380   -5.1048   -8.9845 N   0  0  0  0  0
    9.5164   -2.4742   -5.1298 H   0  0  0  0  0
    8.4642   -3.8134   -5.5942 H   0  0  0  0  0
    7.6574   -1.1094   -4.4642 H   0  0  0  0  0
    6.9763   -1.9255   -5.8852 H   0  0  0  0  0
    5.7135   -2.0484   -3.4832 H   0  0  0  0  0
    9.3541   -3.0313   -2.8356 H   0  0  0  0  0
    8.8622   -4.6239   -3.4762 H   0  0  0  0  0
    7.3285   -4.2722    0.3564 H   0  0  0  0  0
    8.6662   -1.8473   -0.9505 H   0  0  0  0  0
    9.5945   -2.7054    0.2753 H   0  0  0  0  0
   10.6937   -1.3933    2.1307 H   0  0  0  0  0
    9.6643   -1.0857    3.5415 H   0  0  0  0  0
   10.7239    0.9154    4.0982 H   0  0  0  0  0
   11.0925    1.3460    2.4306 H   0  0  0  0  0
   12.9112    0.6382    1.3933 H   0  0  0  0  0
   14.4375   -1.5669    2.5426 H   0  0  0  0  0
   12.9247   -1.7559    0.6104 H   0  0  0  0  0
   14.8788   -2.3510   -1.5476 H   0  0  0  0  0
   14.8540   -4.8164   -1.8461 H   0  0  0  0  0
   14.2761   -6.0539    0.8005 H   0  0  0  0  0
   12.0764   -5.7290    0.6066 H   0  0  0  0  0
   10.6811   -6.3866   -1.7807 H   0  0  0  0  0
    8.4286   -5.5676   -1.5828 H   0  0  0  0  0
   10.6968   -8.7094   -0.6755 H   0  0  0  0  0
    9.8143   -8.0097    0.6944 H   0  0  0  0  0
    8.5041  -10.0319   -0.2977 H   0  0  0  0  0
    7.2232   -9.5065   -1.3474 H   0  0  0  0  0
   15.6634   -7.3097   -1.6335 H   0  0  0  0  0
   16.5277   -6.4698   -0.3583 H   0  0  0  0  0
   16.5424   -8.9295   -0.0730 H   0  0  0  0  0
   14.7917   -8.9659    0.0352 H   0  0  0  0  0
   16.6163   -7.4507    1.9997 H   0  0  0  0  0
   14.8766   -7.5909    2.1274 H   0  0  0  0  0
   16.1440  -11.3451    3.6768 H   0  0  0  0  0
   17.6630  -11.0038    4.2573 H   0  0  0  0  0
   18.6332   -8.9745    3.3838 H   0  0  0  0  0
   18.8195  -10.0656    2.2270 H   0  0  0  0  0
   11.8067   -2.6452   -1.7381 H   0  0  0  0  0
   12.9539   -3.2608   -2.9022 H   0  0  0  0  0
   14.2493   -1.6895   -4.3889 H   0  0  0  0  0
   14.2603    0.5087   -5.5049 H   0  0  0  0  0
   12.8090    2.3399   -4.6782 H   0  0  0  0  0
   11.3214    1.9607   -2.7309 H   0  0  0  0  0
   11.2875   -0.2331   -1.6025 H   0  0  0  0  0
   15.4262    0.4254    3.7424 H   0  0  0  0  0
   15.7657    1.1739    2.1949 H   0  0  0  0  0
   16.3149   -2.2799    3.7453 H   0  0  0  0  0
   18.4451   -3.4808    3.5653 H   0  0  0  0  0
   20.1735   -0.1497    1.4626 H   0  0  0  0  0
   18.0285    1.0582    1.6026 H   0  0  0  0  0
   20.5606   -3.4031    2.7714 H   0  0  0  0  0
    4.0884   -3.6256   -3.2397 H   0  0  0  0  0
    3.9734   -5.8684   -5.2053 H   0  0  0  0  0
    1.9924   -4.9978   -3.0186 H   0  0  0  0  0
    3.2002   -6.2644   -2.8475 H   0  0  0  0  0
    0.8069   -6.2912   -4.7704 H   0  0  0  0  0
    2.0777   -7.5188   -4.7691 H   0  0  0  0  0
    1.5242   -7.9623   -2.4726 H   0  0  0  0  0
    0.3680   -6.8160   -2.4820 H   0  0  0  0  0
    2.4710   -5.9251   -6.9133 H   0  0  0  0  0
    1.8827   -3.9791   -8.5162 H   0  0  0  0  0
    0.6198   -3.6381   -7.2947 H   0  0  0  0  0
   -1.1047   -4.1671   -8.8932 H   0  0  0  0  0
   -1.3481   -5.8224   -9.3564 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  2  3  1  0  0  0
  2 75  1  0  0  0
  2 76  1  0  0  0
  3  4  1  0  0  0
  3 59  1  0  0  0
  3 77  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 78  1  0  0  0
  5 79  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 80  1  0  0  0
  9 10  1  0  0  0
  9 81  1  0  0  0
  9 82  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 83  1  0  0  0
 12 84  1  0  0  0
 13 14  1  0  0  0
 13 85  1  0  0  0
 13 86  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 87  1  0  0  0
 17 51  1  0  0  0
 17 18  1  0  0  0
 17 88  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 89  1  0  0  0
 21 44  1  0  0  0
 21 22  1  0  0  0
 21 90  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 91  1  0  0  0
 25 37  1  0  0  0
 25 26  1  0  0  0
 25 92  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 93  1  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 94  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 95  1  0  0  0
 33 34  1  0  0  0
 33 96  1  0  0  0
 33 97  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 98  1  0  0  0
 36 99  1  0  0  0
 37 38  1  0  0  0
 37100  1  0  0  0
 37101  1  0  0  0
 38 39  1  0  0  0
 38102  1  0  0  0
 38103  1  0  0  0
 39 40  1  0  0  0
 39104  1  0  0  0
 39105  1  0  0  0
 40 41  2  0  0  0
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 42106  1  0  0  0
 42107  1  0  0  0
 43108  1  0  0  0
 43109  1  0  0  0
 44 45  1  0  0  0
 44110  1  0  0  0
 44111  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46112  1  0  0  0
 47 48  2  0  0  0
 47113  1  0  0  0
 48 49  1  0  0  0
 48114  1  0  0  0
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 49115  1  0  0  0
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 51 52  1  0  0  0
 51117  1  0  0  0
 51118  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
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 53119  1  0  0  0
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 54120  1  0  0  0
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 57122  1  0  0  0
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 61124  1  0  0  0
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 62125  1  0  0  0
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 63126  1  0  0  0
 63127  1  0  0  0
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 65131  1  0  0  0
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 68132  1  0  0  0
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 69133  1  0  0  0
 69134  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72135  1  0  0  0
 72136  1  0  0  0
M  END

>  <Chemical Name>
d[Arg4,Dab8]VP

>  <PubChem CID>
16109443

>  <Formula>
C45H64N14O11S2

>  <Molecular Weight>
1041.214000

>  <IUPAC Name>
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-3.800

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCN)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCN)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C45H64N14O11S2/c46-16-14-29(38(64)52-23-36(48)62)55-43(69)34-9-5-18-59(34)44(70)33-24-72-71-19-15-37(63)53-30(21-26-10-12-27(60)13-11-26)40(66)56-31(20-25-6-2-1-3-7-25)41(67)54-28(8-4-17-51-45(49)50)39(65)57-32(22-35(47)61)42(68)58-33/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24,46H2,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,67)(H,55,69)(H,56,66)(H,57,65)(H,58,68)(H4,49,50,51)/t28-,29-,30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
JTUSVVYBCYZYRH-NXBWRCJVSA-N

