
 d[Cha4,Dab8]VP

139143  0  0  0  0  0  0  0  0999 V2000
    3.6567   -3.4876    1.7264 C   0  0  0  0  0
    2.8997   -4.6783    2.3063 C   0  0  0  0  0
    3.4736   -5.0894    3.6595 C   0  0  0  0  0
    3.4896   -3.9306    4.6746 C   0  0  0  0  0
    4.2484   -2.7357    4.0712 C   0  0  0  0  0
    3.7148   -2.3154    2.7023 C   0  0  0  0  0
    2.0834   -3.5066    5.1822 C   0  0  0  0  0
    1.3193   -4.6427    5.8652 C   0  0  0  0  0
   -0.0914   -4.2301    6.3615 C   0  0  0  0  0
   -0.3175   -3.2113    7.0102 O   0  0  0  0  0
   -1.0232   -5.2549    6.2188 N   0  0  0  0  0
   -2.0318   -5.4800    7.2622 C   0  0  0  0  0
   -3.2773   -4.5705    7.1222 C   0  0  0  0  0
   -4.4111   -4.9959    6.9073 O   0  0  0  0  0
   -3.0318   -3.2416    7.3655 N   0  0  0  0  0
   -4.0887   -2.2678    7.6537 C   0  0  0  0  0
   -4.3553   -2.1655    9.1691 C   0  0  0  0  0
   -5.2313   -3.6255    9.8510 S   0  0  0  0  0
   -4.5216   -3.7142   11.7784 S   0  0  0  0  0
   -3.1236   -4.8808   11.6282 C   0  0  0  0  0
   -2.3642   -4.9497   12.9431 C   0  0  0  0  0
   -1.4287   -6.1346   12.9285 C   0  0  0  0  0
   -1.7588   -7.2260   13.3824 O   0  0  0  0  0
   -0.2013   -5.8974   12.3578 N   0  0  0  0  0
    0.8217   -6.9470   12.3333 C   0  0  0  0  0
    1.8542   -6.5410   11.2667 C   0  0  0  0  0
    2.8522   -5.8666   11.5199 O   0  0  0  0  0
    1.5113   -6.8640    9.9700 N   0  0  0  0  0
    2.4742   -6.7142    8.8815 C   0  0  0  0  0
    1.7309   -6.3627    7.5808 C   0  0  0  0  0
    0.8713   -7.0732    7.0644 O   0  0  0  0  0
    2.0354   -5.1241    7.0495 N   0  0  0  0  0
    3.3819   -7.9499    8.7073 C   0  0  0  0  0
    2.6511   -9.2367    8.3940 C   0  0  0  0  0
    2.4427   -9.6267    7.0627 C   0  0  0  0  0
    1.6775  -10.7537    6.7644 C   0  0  0  0  0
    1.1286  -11.5136    7.7935 C   0  0  0  0  0
    1.3562  -11.1554    9.1212 C   0  0  0  0  0
    2.1171  -10.0250    9.4224 C   0  0  0  0  0
    1.4843   -7.1062   13.7151 C   0  0  0  0  0
    2.2747   -8.3885   13.8466 C   0  0  0  0  0
    1.6375   -9.5668   14.2617 C   0  0  0  0  0
    2.3616  -10.7528   14.3904 C   0  0  0  0  0
    3.7192  -10.7664   14.0974 C   0  0  0  0  0
    4.3685   -9.6108   13.6757 C   0  0  0  0  0
    3.6450   -8.4223   13.5519 C   0  0  0  0  0
    4.3887  -11.9458   14.2394 O   0  0  0  0  0
   -3.5890   -0.9051    7.1460 C   0  0  0  0  0
   -3.1206   -0.0704    7.9247 O   0  0  0  0  0
   -3.5785   -0.6881    5.7840 N   0  0  0  0  0
   -3.0082    0.5299    5.2401 C   0  0  0  0  0
   -3.1616    0.4088    3.7309 C   0  0  0  0  0
   -3.3601   -1.0865    3.4966 C   0  0  0  0  0
   -4.1438   -1.5326    4.7288 C   0  0  0  0  0
   -5.6675   -1.2753    4.6024 C   0  0  0  0  0
   -6.3089   -0.6541    5.4484 O   0  0  0  0  0
   -6.2829   -1.8721    3.5264 N   0  0  0  0  0
   -7.7308   -1.7810    3.3047 C   0  0  0  0  0
   -8.0355   -0.9826    2.0279 C   0  0  0  0  0
   -7.7365    0.5066    2.2041 C   0  0  0  0  0
   -8.0405    1.2374    0.9779 N   0  0  0  0  0
   -8.2905   -3.2166    3.2103 C   0  0  0  0  0
   -8.5948   -3.7366    2.1374 O   0  0  0  0  0
   -8.3785   -3.9588    4.3539 N   0  0  0  0  0
   -8.0988   -3.5403    5.7163 C   0  0  0  0  0
   -8.3276   -4.6940    6.6897 C   0  0  0  0  0
   -8.6905   -5.8132    6.3461 O   0  0  0  0  0
   -8.1129   -4.3931    8.0045 N   0  0  0  0  0
   -2.4602   -6.9506    7.2788 C   0  0  0  0  0
   -2.8634   -7.2953    8.6854 C   0  0  0  0  0
   -2.0465   -7.4897    9.5798 O   0  0  0  0  0
   -4.2042   -7.2959    8.9186 N   0  0  0  0  0
    4.6782   -3.7987    1.4737 H   0  0  0  0  0
    3.1828   -3.1675    0.7917 H   0  0  0  0  0
    2.9614   -5.5231    1.6104 H   0  0  0  0  0
    1.8368   -4.4306    2.4069 H   0  0  0  0  0
    2.9302   -5.9570    4.0458 H   0  0  0  0  0
    4.5053   -5.4353    3.5089 H   0  0  0  0  0
    4.0655   -4.2674    5.5468 H   0  0  0  0  0
    5.3059   -3.0123    3.9634 H   0  0  0  0  0
    4.2216   -1.8819    4.7578 H   0  0  0  0  0
    2.7157   -1.8792    2.8106 H   0  0  0  0  0
    4.3570   -1.5298    2.2880 H   0  0  0  0  0
    1.4754   -3.1213    4.3557 H   0  0  0  0  0
    2.2017   -2.6716    5.8854 H   0  0  0  0  0
    1.2003   -5.4739    5.1638 H   0  0  0  0  0
   -0.5736   -6.1275    5.9413 H   0  0  0  0  0
   -1.5597   -5.2214    8.2201 H   0  0  0  0  0
   -2.0575   -2.9464    7.4702 H   0  0  0  0  0
   -5.0119   -2.5424    7.1317 H   0  0  0  0  0
   -4.9876   -1.2963    9.3820 H   0  0  0  0  0
   -3.4074   -2.0340    9.7020 H   0  0  0  0  0
   -2.4541   -4.5578   10.8234 H   0  0  0  0  0
   -3.5247   -5.8656   11.3722 H   0  0  0  0  0
   -3.0380   -5.0822   13.7983 H   0  0  0  0  0
   -1.7933   -4.0305   13.1200 H   0  0  0  0  0
    0.0861   -4.9484   12.1503 H   0  0  0  0  0
    0.3428   -7.8868   12.0311 H   0  0  0  0  0
    0.6804   -7.4297    9.7983 H   0  0  0  0  0
    3.1319   -5.8716    9.1296 H   0  0  0  0  0
    2.4017   -4.4221    7.6850 H   0  0  0  0  0
    3.9735   -8.1015    9.6202 H   0  0  0  0  0
    4.1111   -7.7541    7.9098 H   0  0  0  0  0
    2.8385   -9.0289    6.2443 H   0  0  0  0  0
    1.4943  -11.0257    5.7283 H   0  0  0  0  0
    0.5195  -12.3831    7.5617 H   0  0  0  0  0
    0.9296  -11.7502    9.9249 H   0  0  0  0  0
    2.2738   -9.7577   10.4653 H   0  0  0  0  0
    0.7235   -7.0971   14.5068 H   0  0  0  0  0
    2.1331   -6.2504   13.9441 H   0  0  0  0  0
    0.5743   -9.5649   14.4970 H   0  0  0  0  0
    1.8677  -11.6611   14.7239 H   0  0  0  0  0
    5.4290   -9.6124   13.4458 H   0  0  0  0  0
    4.1604   -7.5188   13.2301 H   0  0  0  0  0
    5.3224  -11.7995   14.0174 H   0  0  0  0  0
   -1.9591    0.5898    5.5447 H   0  0  0  0  0
   -3.5422    1.3998    5.6389 H   0  0  0  0  0
   -4.0470    0.9608    3.3960 H   0  0  0  0  0
   -2.2944    0.8070    3.1960 H   0  0  0  0  0
   -3.8500   -1.2907    2.5417 H   0  0  0  0  0
   -2.3804   -1.5823    3.4885 H   0  0  0  0  0
   -3.9989   -2.5945    4.9429 H   0  0  0  0  0
   -5.7646   -2.4923    2.9136 H   0  0  0  0  0
   -8.2198   -1.2856    4.1504 H   0  0  0  0  0
   -9.0952   -1.1062    1.7671 H   0  0  0  0  0
   -7.4554   -1.3824    1.1853 H   0  0  0  0  0
   -6.6802    0.6604    2.4463 H   0  0  0  0  0
   -8.3318    0.9180    3.0265 H   0  0  0  0  0
   -7.8938    2.2346    1.1327 H   0  0  0  0  0
   -9.0284    1.1314    0.7463 H   0  0  0  0  0
   -8.7432   -4.9011    4.2344 H   0  0  0  0  0
   -8.7564   -2.7042    5.9714 H   0  0  0  0  0
   -7.0544   -3.2357    5.7860 H   0  0  0  0  0
   -7.5880   -3.5782    8.2955 H   0  0  0  0  0
   -8.1669   -5.1585    8.6640 H   0  0  0  0  0
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   -3.2676   -7.1679    6.5704 H   0  0  0  0  0
   -4.8531   -6.8627    8.2673 H   0  0  0  0  0
   -4.5231   -7.4525    9.8659 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
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 72139  1  0  0  0
M  END

>  <Chemical Name>
d[Cha4,Dab8]VP

>  <PubChem CID>
16109444

>  <Formula>
C48H67N11O11S2

>  <Molecular Weight>
1038.250000

>  <IUPAC Name>
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-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>
0.1

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

>  <InChI Std. ID>
InChI=1S/C48H67N11O11S2/c49-19-17-32(42(64)52-26-40(51)62)54-47(69)38-12-7-20-59(38)48(70)37-27-72-71-21-18-41(63)53-33(24-30-13-15-31(60)16-14-30)43(65)55-34(22-28-8-3-1-4-9-28)44(66)56-35(23-29-10-5-2-6-11-29)45(67)57-36(25-39(50)61)46(68)58-37/h1,3-4,8-9,13-16,29,32-38,60H,2,5-7,10-12,17-27,49H2,(H2,50,61)(H2,51,62)(H,52,64)(H,53,63)(H,54,69)(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t32-,33-,34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
DPVYQFBOSXXNLG-CXWHUAPYSA-N

