
 Ala8,Ava14,15

164165  0  0  0  0  0  0  0  0999 V2000
   -0.8405   -1.1257   -0.4189 C   0  0  0  0  0
   -1.8543   -0.0899   -0.8925 C   0  0  0  0  0
   -1.1979    0.8616   -1.9176 C   0  0  0  0  0
   -1.4612    0.8373   -3.1159 O   0  0  0  0  0
   -0.2947    1.7300   -1.3424 N   0  0  0  0  0
    0.4070    2.7889   -2.0745 C   0  0  0  0  0
   -0.1666    4.1762   -1.6917 C   0  0  0  0  0
    0.4883    5.2130   -1.7191 O   0  0  0  0  0
   -1.5191    4.1634   -1.4319 N   0  0  0  0  0
   -2.2796    5.3314   -1.0168 C   0  0  0  0  0
   -2.6255    5.2552    0.4734 C   0  0  0  0  0
   -3.7516    5.5014    0.8967 O   0  0  0  0  0
   -1.5556    4.9755    1.2890 N   0  0  0  0  0
   -1.6480    4.9491    2.7465 C   0  0  0  0  0
   -0.4406    4.1450    3.2567 C   0  0  0  0  0
    0.6293    4.1225    2.6444 O   0  0  0  0  0
   -0.5435    3.5911    4.5223 N   0  0  0  0  0
   -0.5775    2.1069    4.6487 C   0  0  0  0  0
   -1.9688    1.5905    4.2064 C   0  0  0  0  0
   -2.3932    1.7966    3.0657 O   0  0  0  0  0
   -2.7544    0.8630    5.0566 N   0  0  0  0  0
   -2.5583    0.5575    6.4846 C   0  0  0  0  0
   -1.6348   -0.6665    6.6593 C   0  0  0  0  0
   -0.9100   -0.7883    7.6444 O   0  0  0  0  0
   -1.8238   -1.6699    5.7269 N   0  0  0  0  0
   -1.2663   -2.9994    5.8865 C   0  0  0  0  0
   -0.7553   -3.5904    4.5728 C   0  0  0  0  0
   -1.8657   -3.9494    3.5785 C   0  0  0  0  0
   -1.2682   -4.4675    2.2684 C   0  0  0  0  0
   -2.3065   -5.0127    1.3028 C   0  0  0  0  0
   -3.4747   -5.2249    1.6001 O   0  0  0  0  0
   -1.7780   -5.3135    0.0650 N   0  0  0  0  0
   -2.5846   -5.9438   -0.9949 C   0  0  0  0  0
   -2.1005   -5.5585   -2.3977 C   0  0  0  0  0
   -2.1997   -3.7638   -2.7407 S   0  0  0  0  0
   -4.1430   -3.4997   -3.3494 S   0  0  0  0  0
   -5.0755   -3.2247   -1.8001 C   0  0  0  0  0
   -5.2762   -1.7491   -1.4418 C   0  0  0  0  0
   -4.0592   -1.1856   -0.6912 C   0  0  0  0  0
   -4.0106   -1.1695    0.5404 O   0  0  0  0  0
   -3.0355   -0.7088   -1.4739 N   0  0  0  0  0
   -6.4278   -1.5974   -0.5388 N   0  0  0  0  0
   -7.7244   -1.5922   -1.0016 C   0  0  0  0  0
   -7.9743   -1.6657   -2.2009 O   0  0  0  0  0
   -8.7939   -1.3321    0.0851 C   0  0  0  0  0
  -10.2346   -1.5829   -0.3951 C   0  0  0  0  0
  -10.5664   -2.9522   -0.9992 C   0  0  0  0  0
  -10.5376   -4.1214   -0.0199 C   0  0  0  0  0
  -10.9514   -5.3368   -0.7197 N   0  0  0  0  0
  -10.0736   -6.0523   -1.3126 C   0  0  0  0  0
   -8.7401   -5.8719   -1.4397 N   0  0  0  0  0
  -10.4457   -7.1815   -1.9523 N   0  0  0  0  0
   -8.4565   -2.0333    1.3244 N   0  0  0  0  0
   -8.7387   -1.6663    2.6068 C   0  0  0  0  0
   -8.3900   -2.3964    3.5319 O   0  0  0  0  0
   -9.4435   -0.3599    2.8475 C   0  0  0  0  0
   -2.5094   -7.4766   -0.9060 C   0  0  0  0  0
   -3.2998   -8.2198   -1.4807 O   0  0  0  0  0
   -1.3876   -7.9944   -0.3176 N   0  0  0  0  0
   -3.8758    0.1830    7.1966 C   0  0  0  0  0
   -4.8989    1.2896    7.2380 C   0  0  0  0  0
   -4.8844    2.2372    8.2718 C   0  0  0  0  0
   -5.8465    3.2496    8.3170 C   0  0  0  0  0
   -6.8162    3.3172    7.3219 C   0  0  0  0  0
   -6.8430    2.3891    6.2898 C   0  0  0  0  0
   -5.8904    1.3722    6.2499 C   0  0  0  0  0
   -7.7752    4.2858    7.3258 O   0  0  0  0  0
    0.5484    1.3889    3.8531 C   0  0  0  0  0
    1.9453    1.7942    4.3403 C   0  0  0  0  0
    0.4541   -0.1351    3.8989 C   0  0  0  0  0
   -1.6605    6.3648    3.3519 C   0  0  0  0  0
   -0.4173    7.2065    3.0059 C   0  0  0  0  0
   -0.4799    8.6142    3.6024 C   0  0  0  0  0
   -1.5263    9.3666    2.9229 N   0  0  0  0  0
   -2.0259   10.3946    3.4917 C   0  0  0  0  0
   -1.7264   10.9676    4.6775 N   0  0  0  0  0
   -3.0206   11.0763    2.8850 N   0  0  0  0  0
    1.9391    2.7045   -1.9189 C   0  0  0  0  0
    2.5423    2.9545   -0.5161 C   0  0  0  0  0
    2.1918    1.8701    0.4978 C   0  0  0  0  0
    4.0701    3.0415   -0.6170 C   0  0  0  0  0
   -0.0143   -0.6511    0.1208 H   0  0  0  0  0
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    0.1841    2.6650   -3.1421 H   0  0  0  0  0
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    0.2778    3.8970    5.0293 H   0  0  0  0  0
   -0.4316    1.9112    5.7141 H   0  0  0  0  0
   -3.6575    0.6500    4.6480 H   0  0  0  0  0
   -2.0893    1.4231    6.9633 H   0  0  0  0  0
   -2.5302   -1.5208    5.0143 H   0  0  0  0  0
   -2.0502   -3.6311    6.3179 H   0  0  0  0  0
   -0.4410   -2.9607    6.6058 H   0  0  0  0  0
   -0.1907   -4.5020    4.8057 H   0  0  0  0  0
   -0.0503   -2.8965    4.1032 H   0  0  0  0  0
   -2.4933   -3.0764    3.3660 H   0  0  0  0  0
   -2.5189   -4.7097    4.0239 H   0  0  0  0  0
   -0.5640   -5.2818    2.4786 H   0  0  0  0  0
   -0.7133   -3.6618    1.7747 H   0  0  0  0  0
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   -8.4367   -4.9226   -1.2744 H   0  0  0  0  0
   -8.3984   -6.2013   -2.3354 H   0  0  0  0  0
  -11.4183   -7.3877   -1.7453 H   0  0  0  0  0
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   -7.6364    4.8574    8.0979 H   0  0  0  0  0
    0.4505    1.6577    2.7994 H   0  0  0  0  0
    2.0766    1.5558    5.4008 H   0  0  0  0  0
    2.7198    1.2605    3.7783 H   0  0  0  0  0
    2.1357    2.8622    4.2110 H   0  0  0  0  0
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 81164  1  0  0  0
M  END

>  <Chemical Name>
Ala8,Ava14,15

>  <PubChem CID>
57340396

>  <Formula>
C50H83N17O12S2

>  <Molecular Weight>
1178.441000

>  <IUPAC Name>
31-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-28-methyl-25-(2-methylpropyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O)C(C)C)CCCN=C(N)N)CC(C)C

>  <Isomeric SMILES>
CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O)C(C)C)CCCN=C(N)N)CC(C)C

>  <InChI Std. ID>
InChI=1S/C50H83N17O12S2/c1-26(2)21-34-44(75)59-23-39(71)62-33(12-10-20-58-50(54)55)46(77)67-40(27(3)4)48(79)65-35(22-30-14-16-31(69)17-15-30)43(74)56-18-8-7-13-38(70)63-36(41(51)72)24-80-81-25-37(47(78)60-28(5)42(73)64-34)66-45(76)32(61-29(6)68)11-9-19-57-49(52)53/h14-17,26-28,32-37,40,69H,7-13,18-25H2,1-6H3,(H2,51,72)(H,56,74)(H,59,75)(H,60,78)(H,61,68)(H,62,71)(H,63,70)(H,64,73)(H,65,79)(H,66,76)(H,67,77)(H4,52,53,57)(H4,54,55,58)

>  <InChI Key>
FIPPSVSXLHDCBJ-UHFFFAOYSA-N

