
 d[Leu4,Lys8]VP

138141  0  0  0  0  0  0  0  0999 V2000
    6.3670    5.9097   -4.0519 C   0  0  0  0  0
    7.4964    5.3471   -3.1812 C   0  0  0  0  0
    8.8082    6.0148   -3.5966 C   0  0  0  0  0
    7.1558    5.5555   -1.6877 C   0  0  0  0  0
    7.9399    4.6715   -0.6999 C   0  0  0  0  0
    7.3930    4.7987    0.7477 C   0  0  0  0  0
    6.3345    5.3532    1.0242 O   0  0  0  0  0
    8.1537    4.1192    1.6897 N   0  0  0  0  0
    8.3227    4.6424    3.0605 C   0  0  0  0  0
    7.0197    4.8161    3.8953 C   0  0  0  0  0
    6.7292    4.1042    4.8565 O   0  0  0  0  0
    6.2760    5.9128    3.5390 N   0  0  0  0  0
    5.0853    6.3677    4.2547 C   0  0  0  0  0
    5.2403    7.8286    4.6969 C   0  0  0  0  0
    6.5535    8.0084    5.9664 S   0  0  0  0  0
    7.6115    9.6242    5.2729 S   0  0  0  0  0
    8.8205    8.8393    4.1505 C   0  0  0  0  0
    9.3892    9.8985    3.2195 C   0  0  0  0  0
   10.5896    9.3843    2.4581 C   0  0  0  0  0
   11.2121    8.3674    2.7469 O   0  0  0  0  0
   10.9715   10.2184    1.4290 N   0  0  0  0  0
   12.1605    9.9259    0.6257 C   0  0  0  0  0
   11.7816    8.8484   -0.4100 C   0  0  0  0  0
   11.3889    9.1049   -1.5459 O   0  0  0  0  0
   11.8451    7.5631    0.0937 N   0  0  0  0  0
   11.3680    6.4187   -0.6812 C   0  0  0  0  0
    9.9143    6.1057   -0.2451 C   0  0  0  0  0
    9.2432    6.8865    0.4306 O   0  0  0  0  0
    9.3895    4.9028   -0.6971 N   0  0  0  0  0
   12.3410    5.2401   -0.4954 C   0  0  0  0  0
   12.4359    4.2700   -1.6581 C   0  0  0  0  0
   12.5606    2.8960   -1.4063 C   0  0  0  0  0
   12.6841    1.9861   -2.4594 C   0  0  0  0  0
   12.6856    2.4363   -3.7772 C   0  0  0  0  0
   12.5875    3.7985   -4.0423 C   0  0  0  0  0
   12.4845    4.7102   -2.9899 C   0  0  0  0  0
   12.6749   11.2042   -0.0493 C   0  0  0  0  0
   14.0943   11.0601   -0.5465 C   0  0  0  0  0
   14.3504   10.6941   -1.8747 C   0  0  0  0  0
   15.6627   10.5376   -2.3219 C   0  0  0  0  0
   16.7195   10.7443   -1.4442 C   0  0  0  0  0
   16.4870   11.1042   -0.1212 C   0  0  0  0  0
   15.1738   11.2600    0.3272 C   0  0  0  0  0
   17.9854   10.5804   -1.9234 O   0  0  0  0  0
    3.9019    6.2829    3.2736 C   0  0  0  0  0
    3.6577    7.2132    2.4991 O   0  0  0  0  0
    3.1977    5.1005    3.2019 N   0  0  0  0  0
    2.0949    4.9661    2.2749 C   0  0  0  0  0
    1.6616    3.5103    2.3539 C   0  0  0  0  0
    2.6263    2.8417    3.3327 C   0  0  0  0  0
    3.2448    3.9819    4.1381 C   0  0  0  0  0
    2.4713    4.3720    5.4255 C   0  0  0  0  0
    2.3314    5.5422    5.7891 O   0  0  0  0  0
    2.0343    3.3294    6.2084 N   0  0  0  0  0
    1.3060    3.5877    7.4488 C   0  0  0  0  0
    0.3633    2.4257    7.7772 C   0  0  0  0  0
   -0.8396    2.3984    6.8293 C   0  0  0  0  0
   -1.7591    1.2146    7.1282 C   0  0  0  0  0
   -2.9749    1.2203    6.2026 C   0  0  0  0  0
   -3.8317    0.0694    6.4574 N   0  0  0  0  0
    2.3182    3.7994    8.5902 C   0  0  0  0  0
    2.8374    2.8685    9.1999 O   0  0  0  0  0
    2.6644    5.1167    8.7870 N   0  0  0  0  0
    3.4852    5.5403    9.9103 C   0  0  0  0  0
    4.1839    6.8733    9.6505 C   0  0  0  0  0
    4.7072    7.5427   10.5330 O   0  0  0  0  0
    4.2647    7.2517    8.3391 N   0  0  0  0  0
    9.2857    3.7210    3.8186 C   0  0  0  0  0
    9.8849    4.4380    5.0041 C   0  0  0  0  0
   10.9268    5.0728    4.9300 O   0  0  0  0  0
    9.1871    4.3430    6.1671 N   0  0  0  0  0
    5.4183    5.4091   -3.8330 H   0  0  0  0  0
    6.5816    5.7570   -5.1155 H   0  0  0  0  0
    6.2340    6.9837   -3.8836 H   0  0  0  0  0
    7.5698    4.2720   -3.3880 H   0  0  0  0  0
    8.8671    7.0457   -3.2322 H   0  0  0  0  0
    8.9131    6.0366   -4.6866 H   0  0  0  0  0
    9.6694    5.4653   -3.2180 H   0  0  0  0  0
    6.0894    5.3276   -1.5512 H   0  0  0  0  0
    7.2675    6.6150   -1.4260 H   0  0  0  0  0
    7.8037    3.6202   -0.9854 H   0  0  0  0  0
    9.0269    3.8089    1.2784 H   0  0  0  0  0
    8.7726    5.6386    2.9567 H   0  0  0  0  0
    6.3418    6.1936    2.5560 H   0  0  0  0  0
    4.9091    5.7442    5.1338 H   0  0  0  0  0
    5.4660    8.4684    3.8366 H   0  0  0  0  0
    4.3049    8.1891    5.1395 H   0  0  0  0  0
    8.3343    8.0597    3.5554 H   0  0  0  0  0
    9.6026    8.3730    4.7582 H   0  0  0  0  0
    9.7285   10.7765    3.7829 H   0  0  0  0  0
    8.6228   10.2216    2.5044 H   0  0  0  0  0
   10.2584   10.8063    1.0124 H   0  0  0  0  0
   12.9302    9.5159    1.2927 H   0  0  0  0  0
   11.7753    7.4980    1.1135 H   0  0  0  0  0
   11.3025    6.7299   -1.7264 H   0  0  0  0  0
    9.9175    4.3981   -1.4005 H   0  0  0  0  0
   13.3590    5.6187   -0.3324 H   0  0  0  0  0
   12.0674    4.6933    0.4172 H   0  0  0  0  0
   12.5862    2.5209   -0.3851 H   0  0  0  0  0
   12.7968    0.9249   -2.2512 H   0  0  0  0  0
   12.7874    1.7295   -4.5969 H   0  0  0  0  0
   12.6117    4.1569   -5.0689 H   0  0  0  0  0
   12.4584    5.7700   -3.2375 H   0  0  0  0  0
   12.6475   12.0384    0.6651 H   0  0  0  0  0
   12.0192   11.5124   -0.8739 H   0  0  0  0  0
   13.5295   10.5235   -2.5694 H   0  0  0  0  0
   15.8583   10.2537   -3.3519 H   0  0  0  0  0
   17.3069   11.2651    0.5714 H   0  0  0  0  0
   14.9977   11.5382    1.3644 H   0  0  0  0  0
   18.6127   10.7644   -1.2054 H   0  0  0  0  0
    2.4056    5.2625    1.2684 H   0  0  0  0  0
    1.2863    5.6321    2.5976 H   0  0  0  0  0
    0.6279    3.4351    2.7073 H   0  0  0  0  0
    1.7052    3.0298    1.3699 H   0  0  0  0  0
    2.1260    2.0740    3.9287 H   0  0  0  0  0
    3.4157    2.3410    2.7569 H   0  0  0  0  0
    4.2701    3.7450    4.4253 H   0  0  0  0  0
    2.5072    2.4358    6.1302 H   0  0  0  0  0
    0.7145    4.5049    7.3347 H   0  0  0  0  0
    0.0012    2.5284    8.8084 H   0  0  0  0  0
    0.9015    1.4707    7.7243 H   0  0  0  0  0
   -1.4023    3.3350    6.9292 H   0  0  0  0  0
   -0.4971    2.3380    5.7894 H   0  0  0  0  0
   -2.0873    1.2582    8.1742 H   0  0  0  0  0
   -1.1983    0.2799    7.0032 H   0  0  0  0  0
   -2.6553    1.2008    5.1550 H   0  0  0  0  0
   -3.5568    2.1371    6.3482 H   0  0  0  0  0
   -4.1321    0.0738    7.4318 H   0  0  0  0  0
   -3.2983   -0.7906    6.3341 H   0  0  0  0  0
    2.2114    5.8348    8.2270 H   0  0  0  0  0
    2.8199    5.6567   10.7713 H   0  0  0  0  0
    4.2407    4.7807   10.1304 H   0  0  0  0  0
    4.1459    6.5606    7.6086 H   0  0  0  0  0
    4.8626    8.0446    8.1332 H   0  0  0  0  0
   10.1233    3.4148    3.1793 H   0  0  0  0  0
    8.7987    2.7948    4.1459 H   0  0  0  0  0
    8.2101    4.0550    6.1680 H   0  0  0  0  0
    9.5127    4.8904    6.9539 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
d[Leu4,Lys8]VP

>  <PubChem CID>
44419030

>  <Formula>
C47H67N11O11S2

>  <Molecular Weight>
1026.239000

>  <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-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>
-0.6

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

>  <InChI Std. ID>
InChI=1S/C47H67N11O11S2/c1-27(2)21-32-42(64)56-35(24-38(49)60)45(67)57-36(47(69)58-19-8-12-37(58)46(68)53-31(11-6-7-18-48)41(63)51-25-39(50)61)26-71-70-20-17-40(62)52-33(23-29-13-15-30(59)16-14-29)43(65)55-34(44(66)54-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,59H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,68)(H,54,66)(H,55,65)(H,56,64)(H,57,67)/t31-,32-,33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
QGZMLGLFLYCDQT-PEAOEFARSA-N

