
 d[Cha4,Dap8]VP

136140  0  0  0  0  0  0  0  0999 V2000
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    0.5725   -5.4993    6.0650 C   0  0  0  0  0
    2.0096   -5.3610    5.5664 C   0  0  0  0  0
    2.4444   -3.8959    5.4460 C   0  0  0  0  0
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    0.0160   -3.3227    4.8699 C   0  0  0  0  0
    2.4798   -3.1083    6.7737 C   0  0  0  0  0
    3.4560   -3.5819    7.8689 C   0  0  0  0  0
    3.3814   -2.4867    8.9633 C   0  0  0  0  0
    3.9561   -1.4058    8.8485 O   0  0  0  0  0
    2.3724   -2.6787    9.8887 N   0  0  0  0  0
    1.7899   -1.5711   10.6355 C   0  0  0  0  0
    0.2581   -1.7998   10.6373 C   0  0  0  0  0
   -0.2792   -2.6382   11.3596 O   0  0  0  0  0
   -0.4008   -1.0900    9.6536 N   0  0  0  0  0
   -1.8498   -0.8457    9.5923 C   0  0  0  0  0
   -2.7457   -2.0970    9.6792 C   0  0  0  0  0
   -2.4484   -3.2452    8.2816 S   0  0  0  0  0
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   -2.7418   -6.0774    9.3762 C   0  0  0  0  0
   -2.1885   -5.7251   10.7473 C   0  0  0  0  0
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   -0.6897   -7.6098   10.5200 O   0  0  0  0  0
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    1.1521   -6.5635   12.3444 C   0  0  0  0  0
    2.3029   -6.2431   11.3780 C   0  0  0  0  0
    3.2845   -5.5734   11.6841 O   0  0  0  0  0
    2.1454   -6.8004   10.1183 N   0  0  0  0  0
    3.3487   -7.1337    9.3363 C   0  0  0  0  0
    3.9792   -5.8686    8.7141 C   0  0  0  0  0
    5.1537   -5.8246    8.3590 O   0  0  0  0  0
    3.0681   -4.8770    8.4156 N   0  0  0  0  0
    3.0192   -8.1324    8.2099 C   0  0  0  0  0
    2.3885   -9.4460    8.6324 C   0  0  0  0  0
    1.4990  -10.0845    7.7521 C   0  0  0  0  0
    0.8924  -11.2934    8.0982 C   0  0  0  0  0
    1.1713  -11.8854    9.3265 C   0  0  0  0  0
    2.0680  -11.2762   10.2008 C   0  0  0  0  0
    2.6829  -10.0712    9.8518 C   0  0  0  0  0
    1.5061   -6.1869   13.7892 C   0  0  0  0  0
    0.4734   -6.5832   14.8278 C   0  0  0  0  0
   -0.3299   -7.7291   14.6989 C   0  0  0  0  0
   -1.2708   -8.0600   15.6763 C   0  0  0  0  0
   -1.3973   -7.2573   16.8018 C   0  0  0  0  0
   -0.5927   -6.1384   16.9683 C   0  0  0  0  0
    0.3432   -5.8044   15.9875 C   0  0  0  0  0
   -2.3068   -7.5412   17.7761 O   0  0  0  0  0
   -2.3530    0.2261   10.6028 C   0  0  0  0  0
   -3.4262    0.0734   11.1994 O   0  0  0  0  0
   -1.6874    1.4344   10.7068 N   0  0  0  0  0
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   -0.2186    3.2734   10.5414 C   0  0  0  0  0
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   -1.5020    1.0520   13.4950 O   0  0  0  0  0
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   -2.2619    2.8964   15.4345 C   0  0  0  0  0
   -2.0311    4.2530   16.1317 C   0  0  0  0  0
   -0.9611    5.0377   15.4917 N   0  0  0  0  0
   -3.4897    2.2115   16.0780 C   0  0  0  0  0
   -3.5691    2.0224   17.2898 O   0  0  0  0  0
   -4.4818    1.8498   15.2006 N   0  0  0  0  0
   -5.7395    1.2389   15.5973 C   0  0  0  0  0
   -5.8950   -0.1572   15.0006 C   0  0  0  0  0
   -6.9527   -0.5708   14.5307 O   0  0  0  0  0
   -4.8188   -0.9826   15.1407 N   0  0  0  0  0
    2.3242   -1.4872   12.0592 C   0  0  0  0  0
    1.8894   -0.1799   12.6801 C   0  0  0  0  0
    1.4115    0.7553   12.0472 O   0  0  0  0  0
    2.1120   -0.0789   14.0183 N   0  0  0  0  0
   -0.4446   -5.3079    4.1828 H   0  0  0  0  0
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    4.4857   -3.6202    7.4975 H   0  0  0  0  0
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    2.0102   -0.6424   10.0960 H   0  0  0  0  0
    0.1711   -0.5553    9.0135 H   0  0  0  0  0
   -2.0141   -0.3875    8.6066 H   0  0  0  0  0
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   -2.6146   -2.6084   10.6351 H   0  0  0  0  0
   -1.9478   -6.3002    8.6550 H   0  0  0  0  0
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   -2.9164   -5.9677   11.5309 H   0  0  0  0  0
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    1.0167   -7.6501   12.2791 H   0  0  0  0  0
    1.3506   -7.4397   10.0292 H   0  0  0  0  0
    4.0912   -7.5488   10.0283 H   0  0  0  0  0
    2.1151   -5.0351    8.7178 H   0  0  0  0  0
    2.3236   -7.6456    7.5161 H   0  0  0  0  0
    3.9267   -8.3605    7.6365 H   0  0  0  0  0
    1.2662   -9.6415    6.7854 H   0  0  0  0  0
    0.2015  -11.7720    7.4088 H   0  0  0  0  0
    0.6960  -12.8238    9.5990 H   0  0  0  0  0
    2.2932  -11.7435   11.1560 H   0  0  0  0  0
    3.3902   -9.6365   10.5527 H   0  0  0  0  0
    1.6627   -5.1005   13.8404 H   0  0  0  0  0
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    1.7772    0.7595   14.4809 H   0  0  0  0  0
    2.5053   -0.8173   14.5739 H   0  0  0  0  0
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M  END

>  <Chemical Name>
d[Cha4,Dap8]VP

>  <PubChem CID>
16109439

>  <Formula>
C47H65N11O11S2

>  <Molecular Weight>
1024.223000

>  <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-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>
-0.2

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

>  <InChI Std. ID>
InChI=1S/C47H65N11O11S2/c48-24-35(41(63)51-25-39(50)61)56-46(68)37-12-7-18-58(37)47(69)36-26-71-70-19-17-40(62)52-31(22-29-13-15-30(59)16-14-29)42(64)53-32(20-27-8-3-1-4-9-27)43(65)54-33(21-28-10-5-2-6-11-28)44(66)55-34(23-38(49)60)45(67)57-36/h1,3-4,8-9,13-16,28,31-37,59H,2,5-7,10-12,17-26,48H2,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,64)(H,54,65)(H,55,66)(H,56,68)(H,57,67)/t31-,32-,33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
XABCPBOFMBSCDK-PEAOEFARSA-N

