
 Ac-dR[CEHdFRWC]-NH2

152156  0  0  0  0  0  0  0  0999 V2000
    9.2152   -2.6483   -0.0571 C   0  0  0  0  0
   10.0045   -2.7151   -1.3359 C   0  0  0  0  0
    9.6477   -3.4221   -2.2767 O   0  0  0  0  0
   11.1192   -1.9436   -1.4512 N   0  0  0  0  0
   11.7423   -1.0659   -0.4626 C   0  0  0  0  0
   12.6465   -1.8456    0.5032 C   0  0  0  0  0
   13.8127   -2.5739   -0.1819 C   0  0  0  0  0
   14.7511   -3.2146    0.8431 C   0  0  0  0  0
   14.0099   -4.2337    1.5777 N   0  0  0  0  0
   14.3785   -4.5515    2.7585 C   0  0  0  0  0
   13.6700   -5.4653    3.4545 N   0  0  0  0  0
   15.4133   -4.1044    3.5005 N   0  0  0  0  0
   12.5076    0.0632   -1.1984 C   0  0  0  0  0
   12.6271    0.0940   -2.4224 O   0  0  0  0  0
   13.0349    1.0387   -0.3780 N   0  0  0  0  0
   13.9083    2.0919   -0.9166 C   0  0  0  0  0
   13.8890    3.3364   -0.0284 C   0  0  0  0  0
   12.2639    4.1724   -0.1846 S   0  0  0  0  0
   12.3526    5.5923    1.2876 S   0  0  0  0  0
   13.3449    6.9531    0.5613 C   0  0  0  0  0
   12.6549    7.7363   -0.5697 C   0  0  0  0  0
   12.6616    7.2032   -1.9449 N   0  0  0  0  0
   13.7152    6.5298   -2.5183 C   0  0  0  0  0
   14.5871    5.9552   -1.8668 O   0  0  0  0  0
   13.7653    6.6047   -4.0616 C   0  0  0  0  0
   15.1700    6.4336   -4.4214 N   0  0  0  0  0
   16.0803    7.4122   -4.0826 C   0  0  0  0  0
   15.7000    8.5058   -3.6559 O   0  0  0  0  0
   17.5619    6.9471   -4.0109 C   0  0  0  0  0
   17.9734    5.9980   -5.0531 N   0  0  0  0  0
   17.6894    4.6470   -4.9800 C   0  0  0  0  0
   16.6423    4.2078   -4.5043 O   0  0  0  0  0
   18.6904    3.7456   -5.7325 C   0  0  0  0  0
   20.0491    4.2735   -5.5401 N   0  0  0  0  0
   20.9153    4.1889   -4.4982 C   0  0  0  0  0
   21.8960    4.9418   -4.5811 O   0  0  0  0  0
   20.8409    3.1555   -3.3387 C   0  0  0  0  0
   19.6572    2.3127   -3.1599 N   0  0  0  0  0
   18.4944    2.7307   -2.5450 C   0  0  0  0  0
   18.3332    3.8948   -2.1871 O   0  0  0  0  0
   17.4316    1.6105   -2.3396 C   0  0  0  0  0
   16.1781    2.1982   -1.8749 N   0  0  0  0  0
   15.3406    1.5309   -1.0071 C   0  0  0  0  0
   15.6999    0.5358   -0.3768 O   0  0  0  0  0
   17.1945    0.8233   -3.6452 C   0  0  0  0  0
   16.1916   -0.3193   -3.5212 C   0  0  0  0  0
   16.1630   -1.1089   -4.7964 C   0  0  0  0  0
   16.8858   -2.0523   -5.0713 O   0  0  0  0  0
   15.2907   -0.6222   -5.6972 O   0  0  0  0  0
   21.3439    3.8450   -2.0423 C   0  0  0  0  0
   21.4062    2.9422   -0.8538 C   0  0  0  0  0
   20.5094    2.7223    0.1707 C   0  0  0  0  0
   20.9938    1.7947    1.0528 N   0  0  0  0  0
   22.1877    1.4822    0.6076 C   0  0  0  0  0
   22.4872    2.1557   -0.5426 N   0  0  0  0  0
   18.2711    3.7548   -7.2130 C   0  0  0  0  0
   19.1338    2.8642   -8.0706 C   0  0  0  0  0
   18.8400    1.5008   -8.1978 C   0  0  0  0  0
   19.6594    0.6749   -8.9681 C   0  0  0  0  0
   20.7793    1.2019   -9.6096 C   0  0  0  0  0
   21.0795    2.5566   -9.4879 C   0  0  0  0  0
   20.2585    3.3860   -8.7255 C   0  0  0  0  0
   18.4715    8.1925   -4.0193 C   0  0  0  0  0
   19.9659    7.8851   -3.8275 C   0  0  0  0  0
   20.8069    9.1622   -3.7683 C   0  0  0  0  0
   20.6800    9.8570   -5.0451 N   0  0  0  0  0
   20.8962   11.1143   -5.1031 C   0  0  0  0  0
   21.2676   11.9876   -4.1425 N   0  0  0  0  0
   20.7633   11.7630   -6.2798 N   0  0  0  0  0
   12.8557    5.5386   -4.6760 C   0  0  0  0  0
   12.8253    5.5985   -6.1747 C   0  0  0  0  0
   13.6297    4.8710   -7.0314 C   0  0  0  0  0
   13.3117    5.2129   -8.3167 N   0  0  0  0  0
   12.3059    6.1501   -8.3250 C   0  0  0  0  0
   11.6686    6.7752   -9.4038 C   0  0  0  0  0
   10.6619    7.7000   -9.1147 C   0  0  0  0  0
   10.3110    7.9875   -7.7982 C   0  0  0  0  0
   10.9600    7.3540   -6.7308 C   0  0  0  0  0
   11.9779    6.4137   -6.9942 C   0  0  0  0  0
   13.2179    9.1744   -0.5539 C   0  0  0  0  0
   12.8712   10.0003    0.2897 O   0  0  0  0  0
   14.2170    9.4900   -1.4234 N   0  0  0  0  0
    9.8464   -2.8594    0.8072 H   0  0  0  0  0
    8.4216   -3.4017   -0.0840 H   0  0  0  0  0
    8.7547   -1.6621    0.0425 H   0  0  0  0  0
   11.5754   -1.9995   -2.3574 H   0  0  0  0  0
   10.9396   -0.5869    0.1103 H   0  0  0  0  0
   12.0414   -2.5819    1.0440 H   0  0  0  0  0
   13.0471   -1.1691    1.2670 H   0  0  0  0  0
   14.3926   -1.8725   -0.7911 H   0  0  0  0  0
   13.4242   -3.3454   -0.8571 H   0  0  0  0  0
   15.5915   -3.6823    0.3181 H   0  0  0  0  0
   15.1494   -2.4295    1.4961 H   0  0  0  0  0
   12.8176   -5.6903    2.9493 H   0  0  0  0  0
   13.4540   -5.1502    4.3922 H   0  0  0  0  0
   16.1316   -3.6310    2.9673 H   0  0  0  0  0
   15.8155   -4.8366    4.0743 H   0  0  0  0  0
   13.1805    0.8033    0.5952 H   0  0  0  0  0
   13.5881    2.3294   -1.9395 H   0  0  0  0  0
   14.0468    3.0530    1.0188 H   0  0  0  0  0
   14.6840    4.0307   -0.3101 H   0  0  0  0  0
   14.3428    6.5908    0.3067 H   0  0  0  0  0
   13.5087    7.6314    1.4081 H   0  0  0  0  0
   11.5883    7.8528   -0.3334 H   0  0  0  0  0
   12.0404    7.6937   -2.5762 H   0  0  0  0  0
   13.4566    7.6102   -4.3746 H   0  0  0  0  0
   15.5311    5.4804   -4.3891 H   0  0  0  0  0
   17.6696    6.4338   -3.0468 H   0  0  0  0  0
   18.8590    6.2150   -5.4864 H   0  0  0  0  0
   18.6484    2.7338   -5.3328 H   0  0  0  0  0
   20.3714    4.9581   -6.2138 H   0  0  0  0  0
   21.6107    2.4211   -3.6218 H   0  0  0  0  0
   19.8469    1.3185   -3.1173 H   0  0  0  0  0
   17.8208    0.9370   -1.5670 H   0  0  0  0  0
   15.8869    3.0648   -2.3236 H   0  0  0  0  0
   18.1410    0.4083   -4.0127 H   0  0  0  0  0
   16.8473    1.5074   -4.4293 H   0  0  0  0  0
   15.1803    0.0454   -3.3204 H   0  0  0  0  0
   16.4589   -1.0010   -2.7066 H   0  0  0  0  0
   15.3322   -1.2523   -6.4462 H   0  0  0  0  0
   20.7066    4.7068   -1.8073 H   0  0  0  0  0
   22.3455    4.2636   -2.2107 H   0  0  0  0  0
   19.5384    3.1825    0.3128 H   0  0  0  0  0
   22.8747    0.7887    1.0739 H   0  0  0  0  0
   23.3593    2.0942   -1.0503 H   0  0  0  0  0
   17.2242    3.4342   -7.3053 H   0  0  0  0  0
   18.2953    4.7759   -7.6175 H   0  0  0  0  0
   17.9714    1.0716   -7.7033 H   0  0  0  0  0
   19.4254   -0.3818   -9.0690 H   0  0  0  0  0
   21.4190    0.5568  -10.2065 H   0  0  0  0  0
   21.9535    2.9681   -9.9863 H   0  0  0  0  0
   20.5084    4.4414   -8.6453 H   0  0  0  0  0
   18.1576    8.8780   -3.2214 H   0  0  0  0  0
   18.3243    8.7292   -4.9655 H   0  0  0  0  0
   20.1094    7.3148   -2.9025 H   0  0  0  0  0
   20.3412    7.2703   -4.6513 H   0  0  0  0  0
   20.4671    9.7647   -2.9198 H   0  0  0  0  0
   21.8565    8.8928   -3.6035 H   0  0  0  0  0
   20.7954   12.8800   -4.2346 H   0  0  0  0  0
   21.1973   11.6395   -3.1961 H   0  0  0  0  0
   20.6563   11.0945   -7.0360 H   0  0  0  0  0
   21.5321   12.3958   -6.4625 H   0  0  0  0  0
   11.8343    5.6532   -4.2915 H   0  0  0  0  0
   13.1840    4.5389   -4.3609 H   0  0  0  0  0
   14.4051    4.1440   -6.8292 H   0  0  0  0  0
   13.7459    4.8340   -9.1465 H   0  0  0  0  0
   11.9393    6.5518  -10.4305 H   0  0  0  0  0
   10.1444    8.1993   -9.9308 H   0  0  0  0  0
    9.5230    8.7089   -7.5964 H   0  0  0  0  0
   10.6706    7.5865   -5.7113 H   0  0  0  0  0
   14.6142   10.4187   -1.3799 H   0  0  0  0  0
   14.6290    8.8645   -2.1126 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Ac-dR[CEHdFRWC]-NH2

>  <PubChem CID>
44400402

>  <Formula>
C51H70N18O11S2

>  <Molecular Weight>
1175.356000

>  <IUPAC Name>
3-[(4R,7S,10R,13R,16R,19S,22R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C51H70N18O11S2/c1-27(70)62-33(13-7-17-58-50(53)54)43(74)69-40-25-82-81-24-39(42(52)73)68-47(78)37(20-29-22-60-32-12-6-5-11-31(29)32)66-44(75)34(14-8-18-59-51(55)56)63-46(77)36(19-28-9-3-2-4-10-28)65-48(79)38(21-30-23-57-26-61-30)67-45(76)35(64-49(40)80)15-16-41(71)72/h2-6,9-12,22-23,26,33-40,60H,7-8,13-21,24-25H2,1H3,(H2,52,73)(H,57,61)(H,62,70)(H,63,77)(H,64,80)(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,74)(H,71,72)(H4,53,54,58)(H4,55,56,59)/t33-,34+,35-,36+,37-,38+,39-,40-/m0/s1

>  <InChI Key>
UNXFCHHFXJFRRB-ABRXVHCYSA-N

