
 d[Arg4,Lys8]VP

142145  0  0  0  0  0  0  0  0999 V2000
    7.9640   -5.4920   -4.4769 C   0  0  0  0  0
    6.4572   -5.4464   -4.7077 C   0  0  0  0  0
    5.9962   -4.3341   -3.7654 C   0  0  0  0  0
    6.8822   -4.4832   -2.6080 N   0  0  0  0  0
    8.0955   -5.2060   -2.9871 C   0  0  0  0  0
    6.4651   -4.0795   -1.3532 C   0  0  0  0  0
    5.3665   -3.5229   -1.2308 O   0  0  0  0  0
    7.4451   -4.1148   -0.1437 C   0  0  0  0  0
    8.1517   -2.7440   -0.1224 C   0  0  0  0  0
    7.3225   -1.6334    1.0870 S   0  0  0  0  0
    8.5976   -0.0253    1.1860 S   0  0  0  0  0
    9.9009   -0.6716    2.2795 C   0  0  0  0  0
   10.9448    0.4011    2.5609 C   0  0  0  0  0
   12.2224   -0.3040    2.9458 C   0  0  0  0  0
   12.4401   -0.7103    4.0796 O   0  0  0  0  0
   13.0509   -0.5548    1.8762 N   0  0  0  0  0
   14.2772   -1.3467    2.0191 C   0  0  0  0  0
   14.5639   -2.1465    0.7252 C   0  0  0  0  0
   15.6036   -2.7706    0.5246 O   0  0  0  0  0
   13.5068   -2.1932   -0.1591 N   0  0  0  0  0
   13.6016   -2.8013   -1.4856 C   0  0  0  0  0
   13.0886   -4.2540   -1.4285 C   0  0  0  0  0
   12.1220   -4.6502   -2.0760 O   0  0  0  0  0
   13.8315   -5.1046   -0.6221 N   0  0  0  0  0
   13.8104   -6.5454   -0.9193 C   0  0  0  0  0
   12.4976   -7.2800   -0.5394 C   0  0  0  0  0
   12.2399   -8.4164   -0.9337 O   0  0  0  0  0
   11.6375   -6.5786    0.2797 N   0  0  0  0  0
   10.1967   -6.8250    0.1779 C   0  0  0  0  0
    9.4891   -5.4845    0.5087 C   0  0  0  0  0
    9.9774   -4.6592    1.2776 O   0  0  0  0  0
    8.3192   -5.2917   -0.1866 N   0  0  0  0  0
    9.7236   -7.9609    1.0802 C   0  0  0  0  0
    8.3218   -8.4040    0.7157 C   0  0  0  0  0
    7.6266   -7.8697   -0.1384 O   0  0  0  0  0
    7.8441   -9.4476    1.4529 N   0  0  0  0  0
   15.0497   -7.2685   -0.3810 C   0  0  0  0  0
   15.1856   -7.2540    1.1448 C   0  0  0  0  0
   16.4669   -7.9509    1.6172 C   0  0  0  0  0
   16.4192   -9.3493    1.2111 N   0  0  0  0  0
   17.1132  -10.2245    1.8277 C   0  0  0  0  0
   17.9526  -10.1013    2.8777 N   0  0  0  0  0
   17.0728  -11.5126    1.4241 N   0  0  0  0  0
   12.8125   -2.0080   -2.5454 C   0  0  0  0  0
   13.4155   -0.6583   -2.8648 C   0  0  0  0  0
   14.1999   -0.4798   -4.0128 C   0  0  0  0  0
   14.7567    0.7677   -4.3038 C   0  0  0  0  0
   14.5447    1.8442   -3.4456 C   0  0  0  0  0
   13.7635    1.6789   -2.3052 C   0  0  0  0  0
   13.1947    0.4380   -2.0213 C   0  0  0  0  0
   15.4795   -0.4982    2.4678 C   0  0  0  0  0
   15.8295    0.6490    1.5407 C   0  0  0  0  0
   15.2699    1.9218    1.7311 C   0  0  0  0  0
   15.6023    2.9760    0.8777 C   0  0  0  0  0
   16.4941    2.7628   -0.1658 C   0  0  0  0  0
   17.0598    1.5100   -0.3729 C   0  0  0  0  0
   16.7262    0.4552    0.4798 C   0  0  0  0  0
   16.7879    3.8166   -0.9797 O   0  0  0  0  0
    6.1878   -2.9417   -4.4096 C   0  0  0  0  0
    6.8590   -2.7631   -5.4260 O   0  0  0  0  0
    5.5833   -1.8931   -3.7533 N   0  0  0  0  0
    5.6515   -0.5394   -4.2974 C   0  0  0  0  0
    4.7164   -0.3969   -5.5171 C   0  0  0  0  0
    4.6840    0.9830   -6.1863 C   0  0  0  0  0
    6.0248    1.4179   -6.7831 C   0  0  0  0  0
    5.9252    2.8269   -7.3698 C   0  0  0  0  0
    7.2129    3.2491   -7.9047 N   0  0  0  0  0
    5.2669    0.4928   -3.2211 C   0  0  0  0  0
    4.3171    0.3439   -2.4572 O   0  0  0  0  0
    6.0227    1.6428   -3.2618 N   0  0  0  0  0
    5.7493    2.7784   -2.4058 C   0  0  0  0  0
    6.9368    3.7347   -2.4832 C   0  0  0  0  0
    8.0839    3.3653   -2.7244 O   0  0  0  0  0
    6.6640    5.0524   -2.2640 N   0  0  0  0  0
    8.4006   -6.4565   -4.7531 H   0  0  0  0  0
    8.4737   -4.7181   -5.0601 H   0  0  0  0  0
    6.0130   -6.4006   -4.3972 H   0  0  0  0  0
    6.1993   -5.2761   -5.7568 H   0  0  0  0  0
    4.9431   -4.4559   -3.4890 H   0  0  0  0  0
    8.1246   -6.1604   -2.4581 H   0  0  0  0  0
    8.9832   -4.6134   -2.7485 H   0  0  0  0  0
    6.8378   -4.2780    0.7558 H   0  0  0  0  0
    8.1112   -2.2552   -1.1019 H   0  0  0  0  0
    9.2029   -2.8189    0.1521 H   0  0  0  0  0
   10.3571   -1.5391    1.7907 H   0  0  0  0  0
    9.4597   -1.0109    3.2235 H   0  0  0  0  0
   10.6368    1.0587    3.3809 H   0  0  0  0  0
   11.1369    1.0353    1.6869 H   0  0  0  0  0
   13.0094    0.0677    1.0772 H   0  0  0  0  0
   14.0894   -2.1042    2.7910 H   0  0  0  0  0
   12.5897   -1.9603    0.2061 H   0  0  0  0  0
   14.6577   -2.8455   -1.7821 H   0  0  0  0  0
   14.7000   -4.7111   -0.2610 H   0  0  0  0  0
   13.8521   -6.6157   -2.0161 H   0  0  0  0  0
   11.9101   -5.6198    0.4788 H   0  0  0  0  0
    9.9904   -7.0612   -0.8751 H   0  0  0  0  0
    7.8391   -6.1585   -0.4451 H   0  0  0  0  0
   10.3822   -8.8318    0.9744 H   0  0  0  0  0
    9.7352   -7.6563    2.1322 H   0  0  0  0  0
    8.4297   -9.9961    2.0685 H   0  0  0  0  0
    6.9247   -9.8059    1.2248 H   0  0  0  0  0
   15.0274   -8.3068   -0.7345 H   0  0  0  0  0
   15.9444   -6.8077   -0.8201 H   0  0  0  0  0
   14.3182   -7.7468    1.5991 H   0  0  0  0  0
   15.2005   -6.2203    1.5080 H   0  0  0  0  0
   16.5283   -7.8380    2.7047 H   0  0  0  0  0
   17.3428   -7.4646    1.1716 H   0  0  0  0  0
   17.8766   -9.2277    3.3802 H   0  0  0  0  0
   17.8819  -10.8891    3.5117 H   0  0  0  0  0
   16.5799  -11.5765    0.5376 H   0  0  0  0  0
   17.9956  -11.9223    1.3491 H   0  0  0  0  0
   12.7577   -2.5896   -3.4760 H   0  0  0  0  0
   11.7713   -1.8670   -2.2255 H   0  0  0  0  0
   14.3720   -1.3055   -4.6996 H   0  0  0  0  0
   15.3503    0.9011   -5.2045 H   0  0  0  0  0
   14.9786    2.8157   -3.6666 H   0  0  0  0  0
   13.5968    2.5205   -1.6381 H   0  0  0  0  0
   12.5668    0.3377   -1.1425 H   0  0  0  0  0
   16.3645   -1.1363    2.5874 H   0  0  0  0  0
   15.2795   -0.0840    3.4651 H   0  0  0  0  0
   14.5822    2.1057    2.5540 H   0  0  0  0  0
   15.1722    3.9620    1.0290 H   0  0  0  0  0
   17.7543    1.3317   -1.1877 H   0  0  0  0  0
   17.1788   -0.5209    0.3123 H   0  0  0  0  0
   17.4320    3.5179   -1.6429 H   0  0  0  0  0
    5.0828   -2.0597   -2.8779 H   0  0  0  0  0
    6.6911   -0.3715   -4.6014 H   0  0  0  0  0
    3.6918   -0.6426   -5.2063 H   0  0  0  0  0
    4.9828   -1.1417   -6.2771 H   0  0  0  0  0
    3.9375    0.9511   -6.9904 H   0  0  0  0  0
    4.3260    1.7352   -5.4744 H   0  0  0  0  0
    6.3242    0.7074   -7.5637 H   0  0  0  0  0
    6.8081    1.4018   -6.0186 H   0  0  0  0  0
    5.1785    2.8500   -8.1706 H   0  0  0  0  0
    5.6075    3.5355   -6.5966 H   0  0  0  0  0
    7.1451    4.2090   -8.2396 H   0  0  0  0  0
    7.9136    3.2528   -7.1639 H   0  0  0  0  0
    6.9401    1.6164   -3.6988 H   0  0  0  0  0
    5.6037    2.4467   -1.3744 H   0  0  0  0  0
    4.8393    3.2649   -2.7711 H   0  0  0  0  0
    7.4342    5.7031   -2.3600 H   0  0  0  0  0
    5.7235    5.4230   -2.2599 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  3  1  0  0  0
  2 77  1  0  0  0
  2 78  1  0  0  0
  3  4  1  0  0  0
  3 59  1  0  0  0
  3 79  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 80  1  0  0  0
  5 81  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 82  1  0  0  0
  9 10  1  0  0  0
  9 83  1  0  0  0
  9 84  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 85  1  0  0  0
 12 86  1  0  0  0
 13 14  1  0  0  0
 13 87  1  0  0  0
 13 88  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 89  1  0  0  0
 17 51  1  0  0  0
 17 18  1  0  0  0
 17 90  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 91  1  0  0  0
 21 44  1  0  0  0
 21 22  1  0  0  0
 21 92  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 93  1  0  0  0
 25 37  1  0  0  0
 25 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
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 29 33  1  0  0  0
 29 30  1  0  0  0
 29 96  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 97  1  0  0  0
 33 34  1  0  0  0
 33 98  1  0  0  0
 33 99  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36100  1  0  0  0
 36101  1  0  0  0
 37 38  1  0  0  0
 37102  1  0  0  0
 37103  1  0  0  0
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 38104  1  0  0  0
 38105  1  0  0  0
 39 40  1  0  0  0
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 42108  1  0  0  0
 42109  1  0  0  0
 43110  1  0  0  0
 43111  1  0  0  0
 44 45  1  0  0  0
 44112  1  0  0  0
 44113  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46114  1  0  0  0
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 48 49  1  0  0  0
 48116  1  0  0  0
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 50118  1  0  0  0
 51 52  1  0  0  0
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 51120  1  0  0  0
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 53121  1  0  0  0
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 55 56  1  0  0  0
 55 58  1  0  0  0
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 56123  1  0  0  0
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 66134  1  0  0  0
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 70138  1  0  0  0
 71 72  1  0  0  0
 71139  1  0  0  0
 71140  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74141  1  0  0  0
 74142  1  0  0  0
M  END

>  <Chemical Name>
d[Arg4,Lys8]VP

>  <PubChem CID>
16109442

>  <Formula>
C47H68N14O11S2

>  <Molecular Weight>
1069.268000

>  <IUPAC Name>
(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-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>
-3.100

>  <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(CCCCN)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](CCCCN)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C47H68N14O11S2/c48-18-5-4-10-30(40(66)54-25-38(50)64)57-45(71)36-12-7-20-61(36)46(72)35-26-74-73-21-17-39(65)55-32(23-28-13-15-29(62)16-14-28)42(68)58-33(22-27-8-2-1-3-9-27)43(69)56-31(11-6-19-53-47(51)52)41(67)59-34(24-37(49)63)44(70)60-35/h1-3,8-9,13-16,30-36,62H,4-7,10-12,17-26,48H2,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,69)(H,57,71)(H,58,68)(H,59,67)(H,60,70)(H4,51,52,53)/t30-,31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
KYQCNVIVUUQTRA-QJCLFNHPSA-N

