
 d[Leu4,Dap8]VP

129132  0  0  0  0  0  0  0  0999 V2000
    5.0204    6.8699   -2.4267 C   0  0  0  0  0
    5.6135    5.8229   -1.4782 C   0  0  0  0  0
    5.1717    4.4268   -1.9193 C   0  0  0  0  0
    7.1487    5.9878   -1.4266 C   0  0  0  0  0
    7.8900    5.0052   -0.5090 C   0  0  0  0  0
    7.5274    5.1456    0.9870 C   0  0  0  0  0
    6.9355    6.1197    1.4381 O   0  0  0  0  0
    7.9968    4.1050    1.7816 N   0  0  0  0  0
    8.1578    4.2703    3.2412 C   0  0  0  0  0
    6.8048    4.4435    3.9963 C   0  0  0  0  0
    6.2849    3.5767    4.6949 O   0  0  0  0  0
    6.3028    5.7073    3.8571 N   0  0  0  0  0
    5.0704    6.2234    4.4480 C   0  0  0  0  0
    5.2836    7.7260    4.6688 C   0  0  0  0  0
    6.5749    8.0401    5.9470 S   0  0  0  0  0
    7.5497    9.6982    5.2172 S   0  0  0  0  0
    8.9985    8.9765    4.3552 C   0  0  0  0  0
    9.4254    9.9072    3.2292 C   0  0  0  0  0
   10.6876    9.4299    2.5369 C   0  0  0  0  0
   11.4298    8.5523    2.9649 O   0  0  0  0  0
   10.9652   10.1372    1.3884 N   0  0  0  0  0
   12.1945    9.9348    0.6169 C   0  0  0  0  0
   11.9728    8.7956   -0.4043 C   0  0  0  0  0
   11.7237    8.9853   -1.5918 O   0  0  0  0  0
   12.0369    7.5357    0.1592 N   0  0  0  0  0
   11.5340    6.3465   -0.5505 C   0  0  0  0  0
   10.0466    6.2095   -0.1344 C   0  0  0  0  0
    9.5225    7.0120    0.6384 O   0  0  0  0  0
    9.3499    5.1349   -0.6573 N   0  0  0  0  0
   12.4059    5.1413   -0.1614 C   0  0  0  0  0
   12.1031    3.8435   -0.8739 C   0  0  0  0  0
   12.4462    3.6582   -2.2196 C   0  0  0  0  0
   12.1406    2.4581   -2.8661 C   0  0  0  0  0
   11.4828    1.4388   -2.1789 C   0  0  0  0  0
   11.1414    1.6108   -0.8398 C   0  0  0  0  0
   11.4601    2.8019   -0.1874 C   0  0  0  0  0
   12.6112   11.2287   -0.1025 C   0  0  0  0  0
   12.8974   12.3849    0.8352 C   0  0  0  0  0
   13.9081   12.2953    1.8040 C   0  0  0  0  0
   14.1637   13.3657    2.6635 C   0  0  0  0  0
   13.4194   14.5326    2.5521 C   0  0  0  0  0
   12.4175   14.6475    1.5951 C   0  0  0  0  0
   12.1586   13.5744    0.7377 C   0  0  0  0  0
   13.7079   15.5555    3.4063 O   0  0  0  0  0
    3.8965    5.8969    3.4778 C   0  0  0  0  0
    4.1006    5.3246    2.4000 O   0  0  0  0  0
    2.5983    6.1679    3.8607 N   0  0  0  0  0
    1.4924    5.6917    3.0396 C   0  0  0  0  0
    0.2255    6.0946    3.7849 C   0  0  0  0  0
    0.7012    6.2805    5.2247 C   0  0  0  0  0
    2.0994    6.8725    5.0401 C   0  0  0  0  0
    1.9749    8.3974    4.7719 C   0  0  0  0  0
    2.1057    8.8977    3.6587 O   0  0  0  0  0
    1.6622    9.1446    5.8869 N   0  0  0  0  0
    1.6045   10.6095    5.8067 C   0  0  0  0  0
    0.4362   11.1462    6.6562 C   0  0  0  0  0
   -0.8586   10.5593    6.2805 N   0  0  0  0  0
    2.9142   11.2239    6.3326 C   0  0  0  0  0
    3.6896   10.5986    7.0515 O   0  0  0  0  0
    3.0763   12.5519    6.0118 N   0  0  0  0  0
    4.2416   13.3194    6.4127 C   0  0  0  0  0
    4.5571   14.3377    5.3181 C   0  0  0  0  0
    4.0555   14.3008    4.1965 O   0  0  0  0  0
    5.4368   15.3224    5.6564 N   0  0  0  0  0
    8.9354    3.0901    3.8234 C   0  0  0  0  0
    9.2918    3.3411    5.2695 C   0  0  0  0  0
   10.2770    3.9825    5.6133 O   0  0  0  0  0
    8.4323    2.8079    6.1862 N   0  0  0  0  0
    5.2771    7.8824   -2.0981 H   0  0  0  0  0
    3.9281    6.7963   -2.4572 H   0  0  0  0  0
    5.3961    6.7389   -3.4476 H   0  0  0  0  0
    5.1964    6.0089   -0.4818 H   0  0  0  0  0
    5.5926    4.1652   -2.8959 H   0  0  0  0  0
    4.0798    4.3750   -1.9991 H   0  0  0  0  0
    5.4751    3.6633   -1.1972 H   0  0  0  0  0
    7.3787    7.0171   -1.1220 H   0  0  0  0  0
    7.5484    5.8794   -2.4445 H   0  0  0  0  0
    7.6645    3.9766   -0.8122 H   0  0  0  0  0
    8.7000    3.5416    1.3212 H   0  0  0  0  0
    8.7377    5.1915    3.3936 H   0  0  0  0  0
    6.5468    6.1457    2.9640 H   0  0  0  0  0
    4.8803    5.6889    5.3862 H   0  0  0  0  0
    5.5599    8.2089    3.7245 H   0  0  0  0  0
    4.3933    8.2196    5.0414 H   0  0  0  0  0
    8.7557    7.9888    3.9509 H   0  0  0  0  0
    9.8031    8.8602    5.0900 H   0  0  0  0  0
    9.6356   10.9123    3.6187 H   0  0  0  0  0
    8.6260    9.9875    2.4831 H   0  0  0  0  0
   10.2073   10.6400    0.9432 H   0  0  0  0  0
   12.9905    9.6159    1.3012 H   0  0  0  0  0
   11.8808    7.5347    1.1710 H   0  0  0  0  0
   11.5621    6.5260   -1.6314 H   0  0  0  0  0
    9.7613    4.6569   -1.4514 H   0  0  0  0  0
   13.4591    5.3855   -0.3595 H   0  0  0  0  0
   12.3486    4.9813    0.9237 H   0  0  0  0  0
   12.9684    4.4375   -2.7720 H   0  0  0  0  0
   12.4255    2.3115   -3.9058 H   0  0  0  0  0
   11.2507    0.5036   -2.6832 H   0  0  0  0  0
   10.6391    0.8113   -0.3004 H   0  0  0  0  0
   11.2005    2.9158    0.8627 H   0  0  0  0  0
   11.8261   11.5238   -0.8116 H   0  0  0  0  0
   13.5096   11.0483   -0.7069 H   0  0  0  0  0
   14.5060   11.3924    1.9030 H   0  0  0  0  0
   14.9436   13.2885    3.4158 H   0  0  0  0  0
   11.8320   15.5562    1.4995 H   0  0  0  0  0
   11.3741   13.6753   -0.0092 H   0  0  0  0  0
   13.1362   16.3094    3.1890 H   0  0  0  0  0
    1.5706    4.6028    2.9459 H   0  0  0  0  0
    1.5445    6.1362    2.0402 H   0  0  0  0  0
   -0.1577    7.0431    3.3898 H   0  0  0  0  0
   -0.5702    5.3500    3.6927 H   0  0  0  0  0
    0.0196    6.9095    5.8043 H   0  0  0  0  0
    0.7698    5.3017    5.7152 H   0  0  0  0  0
    2.7478    6.7007    5.9038 H   0  0  0  0  0
    1.9344    8.7742    6.7915 H   0  0  0  0  0
    1.4732   10.9133    4.7613 H   0  0  0  0  0
    0.3678   12.2362    6.5707 H   0  0  0  0  0
    0.6151   10.9244    7.7156 H   0  0  0  0  0
   -0.7558    9.5429    6.2725 H   0  0  0  0  0
   -1.0664   10.8038    5.3109 H   0  0  0  0  0
    2.5377   12.9431    5.2430 H   0  0  0  0  0
    3.9861   13.8472    7.3370 H   0  0  0  0  0
    5.1038   12.6682    6.5778 H   0  0  0  0  0
    5.7985   15.4491    6.5915 H   0  0  0  0  0
    5.6477   16.0224    4.9562 H   0  0  0  0  0
    9.8774    2.9427    3.2792 H   0  0  0  0  0
    8.3749    2.1524    3.7315 H   0  0  0  0  0
    8.5851    3.0793    7.1477 H   0  0  0  0  0
    7.4561    2.6844    5.9135 H   0  0  0  0  0
  1  2  1  0  0  0
  1 69  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 72  1  0  0  0
  3 73  1  0  0  0
  3 74  1  0  0  0
  3 75  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
  5 29  1  0  0  0
  5 78  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
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 68129  1  0  0  0
M  END

>  <Chemical Name>
d[Leu4,Dap8]VP

>  <PubChem CID>
16109446

>  <Formula>
C44H61N11O11S2

>  <Molecular Weight>
984.158000

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

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CN)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CN)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C44H61N11O11S2/c1-24(2)17-28-39(61)52-31(20-35(46)57)42(64)54-33(44(66)55-15-6-9-34(55)43(65)53-32(21-45)38(60)48-22-36(47)58)23-68-67-16-14-37(59)49-29(19-26-10-12-27(56)13-11-26)40(62)51-30(41(63)50-28)18-25-7-4-3-5-8-25/h3-5,7-8,10-13,24,28-34,56H,6,9,14-23,45H2,1-2H3,(H2,46,57)(H2,47,58)(H,48,60)(H,49,59)(H,50,63)(H,51,62)(H,52,61)(H,53,65)(H,54,64)/t28-,29-,30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
ZAOGZAMKKBQERK-NXBWRCJVSA-N

