
 d[Orn4,Lys8]VP

137140  0  0  0  0  0  0  0  0999 V2000
    7.7090   -6.7928   -4.5197 C   0  0  0  0  0
    8.9606   -6.9781   -3.6788 C   0  0  0  0  0
    8.4500   -6.8235   -2.2400 C   0  0  0  0  0
    7.2976   -5.9111   -2.3564 N   0  0  0  0  0
    6.9712   -5.7049   -3.7629 C   0  0  0  0  0
    7.0111   -4.8569   -1.4831 C   0  0  0  0  0
    6.4244   -3.8571   -1.9216 O   0  0  0  0  0
    7.1408   -5.0368    0.0576 C   0  0  0  0  0
    7.0724   -3.6578    0.7678 C   0  0  0  0  0
    6.8533   -3.8441    2.5852 S   0  0  0  0  0
    7.6544   -2.1134    3.3568 S   0  0  0  0  0
    9.4266   -2.5275    3.5279 C   0  0  0  0  0
   10.2539   -1.7497    2.5186 C   0  0  0  0  0
   11.7134   -2.1474    2.5872 C   0  0  0  0  0
   12.1170   -3.2489    2.9615 O   0  0  0  0  0
   12.5563   -1.1615    2.1255 N   0  0  0  0  0
   14.0242   -1.2424    2.2680 C   0  0  0  0  0
   14.5980   -2.1696    1.1761 C   0  0  0  0  0
   15.6624   -2.7708    1.3008 O   0  0  0  0  0
   13.8998   -2.1873   -0.0126 N   0  0  0  0  0
   14.4035   -2.8668   -1.2150 C   0  0  0  0  0
   14.0653   -4.3774   -1.2851 C   0  0  0  0  0
   13.9984   -4.9935   -2.3462 O   0  0  0  0  0
   14.0594   -5.0145   -0.0590 N   0  0  0  0  0
   14.0104   -6.4683    0.0614 C   0  0  0  0  0
   12.5748   -6.9934    0.2230 C   0  0  0  0  0
   12.2358   -8.0814   -0.2351 O   0  0  0  0  0
   11.7839   -6.2734    1.0940 N   0  0  0  0  0
   10.3956   -6.6488    1.3481 C   0  0  0  0  0
    9.5074   -5.5350    0.7557 C   0  0  0  0  0
    9.9261   -4.3994    0.5356 O   0  0  0  0  0
    8.2020   -5.9131    0.5364 N   0  0  0  0  0
   10.1343   -6.8153    2.8449 C   0  0  0  0  0
    8.7174   -7.2761    3.0907 C   0  0  0  0  0
    8.0997   -8.0072    2.3248 O   0  0  0  0  0
    8.1249   -6.8022    4.2199 N   0  0  0  0  0
   14.9099   -6.9782    1.2033 C   0  0  0  0  0
   14.5768   -6.4380    2.6048 C   0  0  0  0  0
   15.4894   -6.9957    3.6994 C   0  0  0  0  0
   16.8534   -6.4911    3.6129 N   0  0  0  0  0
   14.0236   -2.1149   -2.5072 C   0  0  0  0  0
   12.5476   -2.0564   -2.8386 C   0  0  0  0  0
   12.0326   -2.8394   -3.8822 C   0  0  0  0  0
   10.6761   -2.7901   -4.2080 C   0  0  0  0  0
    9.8149   -1.9702   -3.4835 C   0  0  0  0  0
   10.3145   -1.1805   -2.4502 C   0  0  0  0  0
   11.6758   -1.2096   -2.1409 C   0  0  0  0  0
   14.6090    0.1810    2.1582 C   0  0  0  0  0
   16.0706    0.3508    2.5002 C   0  0  0  0  0
   17.0685   -0.0344    1.5923 C   0  0  0  0  0
   18.4209    0.1375    1.8956 C   0  0  0  0  0
   18.7808    0.7228    3.1024 C   0  0  0  0  0
   17.8110    1.1382    4.0054 C   0  0  0  0  0
   16.4584    0.9461    3.7102 C   0  0  0  0  0
   20.0887    0.9099    3.4376 O   0  0  0  0  0
    8.1631   -8.2292   -1.6714 C   0  0  0  0  0
    9.0308   -8.8432   -1.0555 O   0  0  0  0  0
    6.9802   -8.8383   -2.0616 N   0  0  0  0  0
    6.6910  -10.1996   -1.5590 C   0  0  0  0  0
    6.0786  -10.0860   -0.1552 C   0  0  0  0  0
    5.8485  -11.4166    0.5649 C   0  0  0  0  0
    5.6161  -11.2710    2.0753 C   0  0  0  0  0
    4.3472  -10.5195    2.4863 C   0  0  0  0  0
    4.4077   -9.0860    2.2131 N   0  0  0  0  0
    5.8144  -11.0601   -2.5024 C   0  0  0  0  0
    5.6613  -12.2691   -2.3212 O   0  0  0  0  0
    5.1469  -10.4021   -3.5149 N   0  0  0  0  0
    4.3125  -11.1766   -4.4289 C   0  0  0  0  0
    3.3349  -10.3297   -5.2383 C   0  0  0  0  0
    2.1891  -10.6815   -5.5137 O   0  0  0  0  0
    3.8503   -9.1914   -5.7983 N   0  0  0  0  0
    7.9310   -6.5082   -5.5513 H   0  0  0  0  0
    7.1207   -7.7163   -4.5422 H   0  0  0  0  0
    9.6729   -6.1736   -3.9012 H   0  0  0  0  0
    9.4580   -7.9334   -3.8714 H   0  0  0  0  0
    9.2387   -6.3611   -1.6458 H   0  0  0  0  0
    7.3240   -4.7154   -4.0766 H   0  0  0  0  0
    5.8865   -5.7558   -3.8994 H   0  0  0  0  0
    6.2185   -5.5758    0.3193 H   0  0  0  0  0
    6.2136   -3.0795    0.4095 H   0  0  0  0  0
    7.9627   -3.0611    0.5520 H   0  0  0  0  0
    9.5796   -3.6062    3.4392 H   0  0  0  0  0
    9.7340   -2.2487    4.5428 H   0  0  0  0  0
   10.1681   -0.6746    2.7223 H   0  0  0  0  0
    9.9140   -1.9263    1.4932 H   0  0  0  0  0
   12.1553   -0.2853    1.8120 H   0  0  0  0  0
   14.2448   -1.6949    3.2421 H   0  0  0  0  0
   12.8952   -2.0800    0.0706 H   0  0  0  0  0
   15.5007   -2.8347   -1.1536 H   0  0  0  0  0
   14.3245   -4.4689    0.7508 H   0  0  0  0  0
   14.3826   -6.8942   -0.8791 H   0  0  0  0  0
   12.0457   -5.3076    1.2738 H   0  0  0  0  0
   10.1712   -7.5788    0.8194 H   0  0  0  0  0
    7.9325   -6.8632    0.8089 H   0  0  0  0  0
   10.8041   -7.5777    3.2608 H   0  0  0  0  0
   10.3265   -5.8805    3.3812 H   0  0  0  0  0
    8.4426   -5.9478    4.6576 H   0  0  0  0  0
    7.1386   -7.0173    4.3160 H   0  0  0  0  0
   15.9463   -6.7242    0.9529 H   0  0  0  0  0
   14.8499   -8.0741    1.2322 H   0  0  0  0  0
   13.5523   -6.7143    2.8729 H   0  0  0  0  0
   14.6226   -5.3435    2.6213 H   0  0  0  0  0
   15.0824   -6.7165    4.6776 H   0  0  0  0  0
   15.5008   -8.0903    3.6601 H   0  0  0  0  0
   16.8473   -5.4731    3.6829 H   0  0  0  0  0
   17.2516   -6.7031    2.6999 H   0  0  0  0  0
   14.3940   -1.0824   -2.4465 H   0  0  0  0  0
   14.5609   -2.5651   -3.3530 H   0  0  0  0  0
   12.6883   -3.4965   -4.4521 H   0  0  0  0  0
   10.2946   -3.3930   -5.0275 H   0  0  0  0  0
    8.7560   -1.9401   -3.7282 H   0  0  0  0  0
    9.6410   -0.5344   -1.8938 H   0  0  0  0  0
   12.0490   -0.5545   -1.3594 H   0  0  0  0  0
   14.0291    0.8401    2.8206 H   0  0  0  0  0
   14.4433    0.5818    1.1490 H   0  0  0  0  0
   16.8063   -0.4807    0.6357 H   0  0  0  0  0
   19.1691   -0.1865    1.1792 H   0  0  0  0  0
   18.1085    1.6100    4.9378 H   0  0  0  0  0
   15.7161    1.2809    4.4312 H   0  0  0  0  0
   20.6425    0.4851    2.7618 H   0  0  0  0  0
    6.2016   -8.2127   -2.2275 H   0  0  0  0  0
    7.6465  -10.7371   -1.4964 H   0  0  0  0  0
    5.1283   -9.5486   -0.2400 H   0  0  0  0  0
    6.7432   -9.4707    0.4632 H   0  0  0  0  0
    4.9897  -11.9372    0.1258 H   0  0  0  0  0
    6.7223  -12.0648    0.4205 H   0  0  0  0  0
    6.4947  -10.8073    2.5411 H   0  0  0  0  0
    5.5504  -12.2836    2.4956 H   0  0  0  0  0
    4.1962  -10.6566    3.5632 H   0  0  0  0  0
    3.4723  -10.9529    1.9889 H   0  0  0  0  0
    3.6885   -8.8472    1.5320 H   0  0  0  0  0
    4.1663   -8.5710    3.0577 H   0  0  0  0  0
    5.4737   -9.4880   -3.7901 H   0  0  0  0  0
    3.7419  -11.9169   -3.8583 H   0  0  0  0  0
    4.9751  -11.7043   -5.1243 H   0  0  0  0  0
    3.2195   -8.7446   -6.4557 H   0  0  0  0  0
    4.8301   -9.1700   -6.0465 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  2  3  1  0  0  0
  2 74  1  0  0  0
  2 75  1  0  0  0
  3  4  1  0  0  0
  3 56  1  0  0  0
  3 76  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 77  1  0  0  0
  5 78  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 79  1  0  0  0
  9 10  1  0  0  0
  9 80  1  0  0  0
  9 81  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 82  1  0  0  0
 12 83  1  0  0  0
 13 14  1  0  0  0
 13 84  1  0  0  0
 13 85  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 86  1  0  0  0
 17 48  1  0  0  0
 17 18  1  0  0  0
 17 87  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 88  1  0  0  0
 21 41  1  0  0  0
 21 22  1  0  0  0
 21 89  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 90  1  0  0  0
 25 37  1  0  0  0
 25 26  1  0  0  0
 25 91  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 92  1  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 93  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 94  1  0  0  0
 33 34  1  0  0  0
 33 95  1  0  0  0
 33 96  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 97  1  0  0  0
 36 98  1  0  0  0
 37 38  1  0  0  0
 37 99  1  0  0  0
 37100  1  0  0  0
 38 39  1  0  0  0
 38101  1  0  0  0
 38102  1  0  0  0
 39 40  1  0  0  0
 39103  1  0  0  0
 39104  1  0  0  0
 40105  1  0  0  0
 40106  1  0  0  0
 41 42  1  0  0  0
 41107  1  0  0  0
 41108  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43109  1  0  0  0
 44 45  2  0  0  0
 44110  1  0  0  0
 45 46  1  0  0  0
 45111  1  0  0  0
 46 47  2  0  0  0
 46112  1  0  0  0
 47113  1  0  0  0
 48 49  1  0  0  0
 48114  1  0  0  0
 48115  1  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50116  1  0  0  0
 51 52  2  0  0  0
 51117  1  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 53 54  2  0  0  0
 53118  1  0  0  0
 54119  1  0  0  0
 55120  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 59  1  0  0  0
 58121  1  0  0  0
 59 65  1  0  0  0
 59 60  1  0  0  0
 59122  1  0  0  0
 60 61  1  0  0  0
 60123  1  0  0  0
 60124  1  0  0  0
 61 62  1  0  0  0
 61125  1  0  0  0
 61126  1  0  0  0
 62 63  1  0  0  0
 62127  1  0  0  0
 62128  1  0  0  0
 63 64  1  0  0  0
 63129  1  0  0  0
 63130  1  0  0  0
 64131  1  0  0  0
 64132  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67 68  1  0  0  0
 67133  1  0  0  0
 68 69  1  0  0  0
 68134  1  0  0  0
 68135  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71136  1  0  0  0
 71137  1  0  0  0
M  END

>  <Chemical Name>
d[Orn4,Lys8]VP

>  <PubChem CID>
16109441

>  <Formula>
C46H66N12O11S2

>  <Molecular Weight>
1027.227000

>  <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)-10-(3-aminopropyl)-13-benzyl-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>
-2.5

>  <Hydrogen Bond Donors>
12

>  <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)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)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/C46H66N12O11S2/c47-18-5-4-10-30(40(63)51-25-38(50)61)54-45(68)36-12-7-20-58(36)46(69)35-26-71-70-21-17-39(62)52-32(23-28-13-15-29(59)16-14-28)42(65)55-33(22-27-8-2-1-3-9-27)43(66)53-31(11-6-19-48)41(64)56-34(24-37(49)60)44(67)57-35/h1-3,8-9,13-16,30-36,59H,4-7,10-12,17-26,47-48H2,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,66)(H,54,68)(H,55,65)(H,56,64)(H,57,67)/t30-,31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
MYTIGVSAVZNLKG-QJCLFNHPSA-N

