
 d[Cha4,Lys8]VP

145149  0  0  0  0  0  0  0  0999 V2000
    5.0157   -4.5153    3.0355 C   0  0  0  0  0
    4.9268   -4.6349    4.5534 C   0  0  0  0  0
    4.3397   -3.3785    5.1915 C   0  0  0  0  0
    2.9794   -2.9864    4.5955 C   0  0  0  0  0
    3.0912   -2.8818    3.0611 C   0  0  0  0  0
    3.6739   -4.1386    2.4162 C   0  0  0  0  0
    1.8261   -3.9345    4.9940 C   0  0  0  0  0
    1.5106   -3.9446    6.5025 C   0  0  0  0  0
   -0.0298   -3.8944    6.6733 C   0  0  0  0  0
   -0.6415   -2.8555    6.8988 O   0  0  0  0  0
   -0.6616   -5.1081    6.4242 N   0  0  0  0  0
   -1.7162   -5.5706    7.3447 C   0  0  0  0  0
   -3.0991   -4.8609    7.2346 C   0  0  0  0  0
   -4.1492   -5.4640    7.0170 O   0  0  0  0  0
   -3.0709   -3.5290    7.5586 N   0  0  0  0  0
   -4.2453   -2.6907    7.8030 C   0  0  0  0  0
   -4.5185   -2.4809    9.3083 C   0  0  0  0  0
   -5.0336   -3.9329   10.3054 S   0  0  0  0  0
   -3.2821   -4.9463   10.6615 S   0  0  0  0  0
   -2.3934   -3.9223   11.8839 C   0  0  0  0  0
   -2.1916   -4.6512   13.2034 C   0  0  0  0  0
   -1.3469   -5.9065   13.1131 C   0  0  0  0  0
   -1.7707   -6.9975   13.4882 O   0  0  0  0  0
   -0.0643   -5.7293   12.6542 N   0  0  0  0  0
    0.8962   -6.8377   12.6475 C   0  0  0  0  0
    1.9533   -6.5188   11.5747 C   0  0  0  0  0
    2.9360   -5.8107   11.7830 O   0  0  0  0  0
    1.6304   -6.9984   10.3238 N   0  0  0  0  0
    2.4081   -6.6602    9.1282 C   0  0  0  0  0
    1.7646   -5.3965    8.4960 C   0  0  0  0  0
    1.0528   -4.6257    9.1422 O   0  0  0  0  0
    2.0159   -5.1789    7.1442 N   0  0  0  0  0
    2.4038   -7.8838    8.1920 C   0  0  0  0  0
    3.7045   -8.0940    7.4507 C   0  0  0  0  0
    4.8936   -8.3146    8.1623 C   0  0  0  0  0
    6.0935   -8.5400    7.4883 C   0  0  0  0  0
    6.1166   -8.5594    6.0963 C   0  0  0  0  0
    4.9384   -8.3621    5.3786 C   0  0  0  0  0
    3.7359   -8.1343    6.0513 C   0  0  0  0  0
    1.5421   -7.0121   14.0318 C   0  0  0  0  0
    2.2703   -8.3297   14.1717 C   0  0  0  0  0
    3.6637   -8.3949   14.0385 C   0  0  0  0  0
    4.3267   -9.6170   14.1620 C   0  0  0  0  0
    3.5994  -10.7741   14.4135 C   0  0  0  0  0
    2.2152  -10.7317   14.5426 C   0  0  0  0  0
    1.5518   -9.5089   14.4207 C   0  0  0  0  0
    4.2873  -11.9462   14.5280 O   0  0  0  0  0
   -3.8904   -1.3086    7.2124 C   0  0  0  0  0
   -3.4936   -0.3910    7.9400 O   0  0  0  0  0
   -3.8847   -1.1587    5.8444 N   0  0  0  0  0
   -3.3194    0.0450    5.2579 C   0  0  0  0  0
   -3.4265   -0.1632    3.7569 C   0  0  0  0  0
   -3.5315   -1.6789    3.6352 C   0  0  0  0  0
   -4.4215   -2.0637    4.8065 C   0  0  0  0  0
   -5.9517   -1.7785    4.7049 C   0  0  0  0  0
   -6.5563   -1.2584    5.6553 O   0  0  0  0  0
   -6.7657   -2.2084    3.7088 N   0  0  0  0  0
   -6.5710   -2.6062    2.3065 C   0  0  0  0  0
   -6.2396   -1.3921    1.4213 C   0  0  0  0  0
   -6.4185   -1.6402   -0.0816 C   0  0  0  0  0
   -6.0699   -0.3769   -0.8787 C   0  0  0  0  0
   -6.1533   -0.6176   -2.3852 C   0  0  0  0  0
   -5.8201    0.5952   -3.1257 N   0  0  0  0  0
   -5.6707   -3.8528    2.1509 C   0  0  0  0  0
   -4.7173   -3.8935    1.3717 O   0  0  0  0  0
   -5.9565   -4.9927    2.8512 N   0  0  0  0  0
   -7.1863   -5.3301    3.5521 C   0  0  0  0  0
   -8.2055   -5.8782    2.5553 C   0  0  0  0  0
   -8.8877   -5.1606    1.8307 O   0  0  0  0  0
   -8.2347   -7.2363    2.4214 N   0  0  0  0  0
   -1.8843   -7.0913    7.2066 C   0  0  0  0  0
   -1.8685   -7.7006    8.5850 C   0  0  0  0  0
   -0.8285   -7.8824    9.2112 O   0  0  0  0  0
   -3.0891   -8.0068    9.1019 N   0  0  0  0  0
    5.7617   -3.7549    2.7738 H   0  0  0  0  0
    5.3650   -5.4632    2.6105 H   0  0  0  0  0
    5.9250   -4.8234    4.9646 H   0  0  0  0  0
    4.3093   -5.4996    4.8120 H   0  0  0  0  0
    4.2683   -3.5129    6.2757 H   0  0  0  0  0
    5.0412   -2.5486    5.0335 H   0  0  0  0  0
    2.7217   -1.9874    4.9724 H   0  0  0  0  0
    3.7356   -2.0288    2.8117 H   0  0  0  0  0
    2.1104   -2.6655    2.6208 H   0  0  0  0  0
    2.9725   -4.9745    2.5210 H   0  0  0  0  0
    3.8016   -3.9725    1.3402 H   0  0  0  0  0
    2.0265   -4.9546    4.6452 H   0  0  0  0  0
    0.9362   -3.6031    4.4414 H   0  0  0  0  0
    1.9357   -3.0858    7.0341 H   0  0  0  0  0
    0.0368   -5.8192    6.2417 H   0  0  0  0  0
   -1.3464   -5.3302    8.3492 H   0  0  0  0  0
   -2.1575   -3.0668    7.5899 H   0  0  0  0  0
   -5.1284   -3.1078    7.3105 H   0  0  0  0  0
   -3.6500   -2.0356    9.8084 H   0  0  0  0  0
   -5.3336   -1.7544    9.4127 H   0  0  0  0  0
   -2.9368   -2.9894   12.0643 H   0  0  0  0  0
   -1.4303   -3.6516   11.4396 H   0  0  0  0  0
   -1.6999   -3.9804   13.9186 H   0  0  0  0  0
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    0.2866   -4.8064   12.4224 H   0  0  0  0  0
    0.3603   -7.7522   12.3641 H   0  0  0  0  0
    0.6646   -7.3022   10.1694 H   0  0  0  0  0
    3.4196   -6.3751    9.4373 H   0  0  0  0  0
    2.9141   -5.5233    6.8196 H   0  0  0  0  0
    1.5693   -7.8211    7.4821 H   0  0  0  0  0
    2.2273   -8.8042    8.7666 H   0  0  0  0  0
    4.8926   -8.3284    9.2518 H   0  0  0  0  0
    7.0072   -8.7132    8.0516 H   0  0  0  0  0
    7.0510   -8.7431    5.5721 H   0  0  0  0  0
    4.9570   -8.3936    4.2920 H   0  0  0  0  0
    2.8261   -8.0020    5.4707 H   0  0  0  0  0
    0.7762   -6.9668   14.8178 H   0  0  0  0  0
    2.2260   -6.1825   14.2540 H   0  0  0  0  0
    4.2416   -7.4946   13.8376 H   0  0  0  0  0
    5.4072   -9.6649   14.0635 H   0  0  0  0  0
    1.6383  -11.6300   14.7371 H   0  0  0  0  0
    0.4679   -9.4774   14.5228 H   0  0  0  0  0
    3.6532  -12.6552   14.7235 H   0  0  0  0  0
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   -4.3352    0.3157    3.3749 H   0  0  0  0  0
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   -3.8620   -2.0016    2.6586 H   0  0  0  0  0
   -2.5330   -2.1144    3.7818 H   0  0  0  0  0
   -4.2957   -3.1108    5.0912 H   0  0  0  0  0
   -7.7128   -1.9078    3.9146 H   0  0  0  0  0
   -7.5673   -2.9387    1.9888 H   0  0  0  0  0
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   -7.1621   -0.9395   -2.6641 H   0  0  0  0  0
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   -2.7916   -7.3867    6.6698 H   0  0  0  0  0
   -3.9239   -7.5431    8.7549 H   0  0  0  0  0
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M  END

>  <Chemical Name>
d[Cha4,Lys8]VP

>  <PubChem CID>
16109437

>  <Formula>
C50H71N11O11S2

>  <Molecular Weight>
1066.304000

>  <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-(cyclohexylmethyl)-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>
0.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1CCC(CC1)CC2C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
C1CCC(CC1)C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C50H71N11O11S2/c51-21-8-7-14-34(44(66)54-28-42(53)64)56-49(71)40-15-9-22-61(40)50(72)39-29-74-73-23-20-43(65)55-35(26-32-16-18-33(62)19-17-32)45(67)57-36(24-30-10-3-1-4-11-30)46(68)58-37(25-31-12-5-2-6-13-31)47(69)59-38(27-41(52)63)48(70)60-39/h1,3-4,10-11,16-19,31,34-40,62H,2,5-9,12-15,20-29,51H2,(H2,52,63)(H2,53,64)(H,54,66)(H,55,65)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t34-,35-,36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
RJWLIPGRNZUUNS-OAKHNGAUSA-N

