
 Substance p-methyl ester

195198  0  0  0  0  0  0  0  0999 V2000
   11.4733   15.3105   -9.1898 C   0  0  0  0  0
   10.2383   14.5528   -8.6841 C   0  0  0  0  0
    9.1096   14.7130   -9.7022 C   0  0  0  0  0
   10.6163   13.0776   -8.4277 C   0  0  0  0  0
    9.5892   12.2447   -7.6412 C   0  0  0  0  0
    8.3481   11.7825   -8.4311 C   0  0  0  0  0
    7.2590   12.3225   -8.1839 O   0  0  0  0  0
    8.3064   10.8721   -9.4300 N   0  0  0  0  0
    9.1820    9.8426  -10.0156 C   0  0  0  0  0
   10.5596   10.3111  -10.4755 C   0  0  0  0  0
   11.2371    9.2801  -11.3834 C   0  0  0  0  0
   12.8455    9.9209  -11.9390 S   0  0  0  0  0
   13.3899    8.4896  -12.9036 C   0  0  0  0  0
    9.2876    8.6183   -9.1032 C   0  0  0  0  0
    9.6992    8.6616   -7.9521 O   0  0  0  0  0
    8.8954    7.4940   -9.7610 O   0  0  0  0  0
    8.9645    6.2882   -8.9938 C   0  0  0  0  0
   10.2430   11.1325   -6.9502 N   0  0  0  0  0
   10.7451   11.0738   -5.6862 C   0  0  0  0  0
   11.3489   10.0575   -5.3272 O   0  0  0  0  0
   10.4583   12.1827   -4.6768 C   0  0  0  0  0
    9.2923   11.8408   -3.8742 N   0  0  0  0  0
    9.1266   11.0217   -2.8013 C   0  0  0  0  0
    8.0017   11.0244   -2.2859 O   0  0  0  0  0
   10.1849   10.0147   -2.2832 C   0  0  0  0  0
    9.8066    8.6004   -2.7676 C   0  0  0  0  0
   10.2579    7.5554   -1.7703 C   0  0  0  0  0
    9.4170    7.1878   -0.7093 C   0  0  0  0  0
    9.8505    6.2743    0.2514 C   0  0  0  0  0
   11.1272    5.7244    0.1628 C   0  0  0  0  0
   11.9694    6.0834   -0.8883 C   0  0  0  0  0
   11.5382    6.9950   -1.8524 C   0  0  0  0  0
   11.5798   10.3306   -2.5842 N   0  0  0  0  0
   12.4985   11.0486   -1.8866 C   0  0  0  0  0
   13.5218   11.4048   -2.4846 O   0  0  0  0  0
   12.3500   11.3507   -0.3795 C   0  0  0  0  0
   11.0617   12.0985   -0.0080 C   0  0  0  0  0
   11.2926   13.0888    1.1104 C   0  0  0  0  0
   11.8231   14.3575    0.8339 C   0  0  0  0  0
   12.0820   15.2543    1.8700 C   0  0  0  0  0
   11.8125   14.8922    3.1876 C   0  0  0  0  0
   11.2815   13.6353    3.4710 C   0  0  0  0  0
   11.0228   12.7348    2.4382 C   0  0  0  0  0
   12.5645   10.1140    0.3771 N   0  0  0  0  0
   13.7386    9.6244    0.8807 C   0  0  0  0  0
   13.8286    8.4019    1.0301 O   0  0  0  0  0
   14.9493   10.5305    1.2315 C   0  0  0  0  0
   15.7449   10.9832   -0.0055 C   0  0  0  0  0
   15.8798   12.4928   -0.2128 C   0  0  0  0  0
   16.6910   12.8317   -1.4398 C   0  0  0  0  0
   17.7064   13.5166   -1.3866 O   0  0  0  0  0
   16.2045   12.3622   -2.6192 N   0  0  0  0  0
   14.5548   11.5978    2.1443 N   0  0  0  0  0
   15.0905   11.9638    3.3406 C   0  0  0  0  0
   14.4176   12.7029    4.0652 O   0  0  0  0  0
   16.4273   11.4030    3.8696 C   0  0  0  0  0
   16.1708   10.0751    4.6054 C   0  0  0  0  0
   17.2686    9.7699    5.6255 C   0  0  0  0  0
   16.9693    8.4736    6.3370 C   0  0  0  0  0
   16.1825    8.3867    7.2713 O   0  0  0  0  0
   17.5844    7.3719    5.8237 N   0  0  0  0  0
   17.4929   11.2728    2.8611 N   0  0  0  0  0
   18.6515   12.0075    2.9750 C   0  0  0  0  0
   19.6802   11.3721    3.2258 O   0  0  0  0  0
   18.6742   13.5024    2.5383 C   0  0  0  0  0
   17.6137   14.4085    3.1591 C   0  0  0  0  0
   18.2262   14.7868    4.4967 C   0  0  0  0  0
   19.6841   14.9964    4.1319 C   0  0  0  0  0
   19.9299   14.1362    2.9763 N   0  0  0  0  0
   21.1882   14.1567    2.4268 C   0  0  0  0  0
   22.0497   14.8613    2.9862 O   0  0  0  0  0
   21.6478   13.3599    1.1607 C   0  0  0  0  0
   20.6519   12.6161    0.2706 C   0  0  0  0  0
   21.3394   11.8675   -0.8838 C   0  0  0  0  0
   20.3597   10.9697   -1.6435 C   0  0  0  0  0
   21.0356   10.3223   -2.8514 C   0  0  0  0  0
   20.1151    9.4102   -3.5217 N   0  0  0  0  0
   22.3390   14.3540    0.3207 N   0  0  0  0  0
   23.5578   14.9408    0.3721 C   0  0  0  0  0
   23.6065   15.9991   -0.2756 O   0  0  0  0  0
   24.8698   14.3347    0.9496 C   0  0  0  0  0
   24.8235   13.2217    1.9850 C   0  0  0  0  0
   24.9373   11.9094    1.1986 C   0  0  0  0  0
   25.2777   12.3097   -0.2312 C   0  0  0  0  0
   25.6217   13.7102   -0.1455 N   0  0  0  0  0
   26.5784   14.2410   -0.9796 C   0  0  0  0  0
   26.9876   13.5904   -1.9518 O   0  0  0  0  0
   27.2553   15.6010   -0.6687 C   0  0  0  0  0
   26.3548   16.8242   -0.8261 C   0  0  0  0  0
   27.1343   18.1028   -1.1480 C   0  0  0  0  0
   26.1986   19.3084   -1.2228 C   0  0  0  0  0
   26.9637   20.4953   -1.5972 N   0  0  0  0  0
   27.0427   20.8358   -2.8255 C   0  0  0  0  0
   26.5378   20.2508   -3.9334 N   0  0  0  0  0
   27.7203   21.9534   -3.1661 N   0  0  0  0  0
   27.9131   15.5519    0.6566 N   0  0  0  0  0
   12.2891   15.2594   -8.4608 H   0  0  0  0  0
   11.2433   16.3687   -9.3544 H   0  0  0  0  0
   11.8364   14.8919  -10.1351 H   0  0  0  0  0
    9.9278   15.0149   -7.7391 H   0  0  0  0  0
    9.3098   14.1405  -10.6143 H   0  0  0  0  0
    8.9862   15.7639   -9.9867 H   0  0  0  0  0
    8.1529   14.3858   -9.2918 H   0  0  0  0  0
   11.5577   13.0737   -7.8604 H   0  0  0  0  0
   10.8489   12.6173   -9.3866 H   0  0  0  0  0
    9.1807   12.8939   -6.8601 H   0  0  0  0  0
    7.3386   10.7890   -9.7265 H   0  0  0  0  0
    8.6252    9.5298  -10.9097 H   0  0  0  0  0
   11.2027   10.4932   -9.6079 H   0  0  0  0  0
   10.4449   11.2528  -11.0264 H   0  0  0  0  0
   10.6139    9.0770  -12.2602 H   0  0  0  0  0
   11.4042    8.3423  -10.8450 H   0  0  0  0  0
   12.6987    8.3038  -13.7297 H   0  0  0  0  0
   13.4505    7.6027  -12.2674 H   0  0  0  0  0
   14.3818    8.6895  -13.3171 H   0  0  0  0  0
    8.2462    5.5797   -9.4156 H   0  0  0  0  0
    8.7065    6.4474   -7.9420 H   0  0  0  0  0
    9.9686    5.8640   -9.0820 H   0  0  0  0  0
   10.3649   10.2485   -7.4411 H   0  0  0  0  0
   10.2650   13.1393   -5.1633 H   0  0  0  0  0
   11.3286   12.3388   -4.0389 H   0  0  0  0  0
    8.4373   12.3433   -4.0884 H   0  0  0  0  0
   10.0782   10.0375   -1.1977 H   0  0  0  0  0
   10.2404    8.3796   -3.7494 H   0  0  0  0  0
    8.7209    8.5039   -2.8984 H   0  0  0  0  0
    8.4198    7.6153   -0.6214 H   0  0  0  0  0
    9.1951    5.9947    1.0723 H   0  0  0  0  0
   11.4708    5.0204    0.9163 H   0  0  0  0  0
   12.9697    5.6621   -0.9476 H   0  0  0  0  0
   12.2126    7.2723   -2.6598 H   0  0  0  0  0
   11.8598   10.1385   -3.5483 H   0  0  0  0  0
   13.1827   12.0117   -0.1587 H   0  0  0  0  0
   10.2704   11.4105    0.3088 H   0  0  0  0  0
   10.6710   12.6521   -0.8708 H   0  0  0  0  0
   12.0428   14.6576   -0.1883 H   0  0  0  0  0
   12.4983   16.2347    1.6533 H   0  0  0  0  0
   12.0265   15.5837    3.9985 H   0  0  0  0  0
   11.0887   13.3507    4.5026 H   0  0  0  0  0
   10.6215   11.7534    2.6829 H   0  0  0  0  0
   11.9300    9.3460    0.1690 H   0  0  0  0  0
   15.6068    9.8612    1.7953 H   0  0  0  0  0
   15.3446   10.4971   -0.9014 H   0  0  0  0  0
   16.7624   10.5752    0.0818 H   0  0  0  0  0
   16.3846   12.9436    0.6470 H   0  0  0  0  0
   14.9179   12.9985   -0.3140 H   0  0  0  0  0
   15.2829   11.9326   -2.7079 H   0  0  0  0  0
   16.7040   12.5859   -3.4695 H   0  0  0  0  0
   13.6388   12.0158    2.0148 H   0  0  0  0  0
   16.7756   12.1301    4.6130 H   0  0  0  0  0
   16.0852    9.2431    3.8960 H   0  0  0  0  0
   15.2077   10.1211    5.1310 H   0  0  0  0  0
   17.3358   10.5618    6.3803 H   0  0  0  0  0
   18.2486    9.7042    5.1409 H   0  0  0  0  0
   18.3781    7.4319    5.2012 H   0  0  0  0  0
   17.4350    6.4992    6.3154 H   0  0  0  0  0
   17.7883   10.3044    2.8058 H   0  0  0  0  0
   18.5876   13.5374    1.4534 H   0  0  0  0  0
   16.6228   13.9786    3.2536 H   0  0  0  0  0
   17.5073   15.3147    2.5475 H   0  0  0  0  0
   17.7723   15.6780    4.9387 H   0  0  0  0  0
   18.1295   13.9627    5.2122 H   0  0  0  0  0
   19.8682   16.0354    3.8337 H   0  0  0  0  0
   20.3595   14.7389    4.9541 H   0  0  0  0  0
   22.3602   12.6278    1.5294 H   0  0  0  0  0
   19.9353   13.3226   -0.1582 H   0  0  0  0  0
   20.0993   11.8791    0.8513 H   0  0  0  0  0
   22.1523   11.2480   -0.4879 H   0  0  0  0  0
   21.7863   12.5873   -1.5797 H   0  0  0  0  0
   19.4989   11.5588   -1.9789 H   0  0  0  0  0
   19.9785   10.1960   -0.9651 H   0  0  0  0  0
   21.9294    9.7706   -2.5400 H   0  0  0  0  0
   21.3518   11.0952   -3.5604 H   0  0  0  0  0
   19.8800    8.6424   -2.8947 H   0  0  0  0  0
   20.5873    8.9894   -4.3214 H   0  0  0  0  0
   21.7079   15.0021   -0.1383 H   0  0  0  0  0
   25.4177   15.1803    1.3729 H   0  0  0  0  0
   23.9771   13.2511    2.6690 H   0  0  0  0  0
   25.7159   13.3019    2.6214 H   0  0  0  0  0
   25.7363   11.2920    1.6259 H   0  0  0  0  0
   24.0262   11.3066    1.2348 H   0  0  0  0  0
   26.0921   11.7058   -0.6427 H   0  0  0  0  0
   24.4069   12.2155   -0.8877 H   0  0  0  0  0
   28.0628   15.6851   -1.4095 H   0  0  0  0  0
   25.7867   16.9982    0.0931 H   0  0  0  0  0
   25.6342   16.6442   -1.6327 H   0  0  0  0  0
   27.6604   17.9785   -2.1024 H   0  0  0  0  0
   27.9014   18.2882   -0.3870 H   0  0  0  0  0
   25.7546   19.4888   -0.2366 H   0  0  0  0  0
   25.3564   19.1203   -1.8988 H   0  0  0  0  0
   26.2323   19.2954   -3.7964 H   0  0  0  0  0
   27.1707   20.3160   -4.7217 H   0  0  0  0  0
   27.9588   22.4686   -2.3237 H   0  0  0  0  0
   27.1900   22.5382   -3.7998 H   0  0  0  0  0
   28.4569   16.4040    0.7851 H   0  0  0  0  0
   28.5864   14.7850    0.6461 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
Substance p-methyl ester

>  <PubChem CID>
10011718

>  <Formula>
C64H99N17O14S

>  <Molecular Weight>
1362.661000

>  <IUPAC Name>
methyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C64H99N17O14S/c1-38(2)34-46(57(88)77-45(28-33-96-4)63(94)95-3)73-53(84)37-72-54(85)47(35-39-16-7-5-8-17-39)78-58(89)48(36-40-18-9-6-10-19-40)79-56(87)42(24-26-51(67)82)74-55(86)43(25-27-52(68)83)75-59(90)50-23-15-32-81(50)62(93)44(21-11-12-29-65)76-60(91)49-22-14-31-80(49)61(92)41(66)20-13-30-71-64(69)70/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,82)(H2,68,83)(H,72,85)(H,73,84)(H,74,86)(H,75,90)(H,76,91)(H,77,88)(H,78,89)(H,79,87)(H4,69,70,71)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

>  <InChI Key>
CWWARWOPSKGELM-SARDKLJWSA-N

