
 Ac-RYYKWR-NH2

142145  0  0  0  0  0  0  0  0999 V2000
    3.5644   11.9484    0.9842 C   0  0  0  0  0
    4.2922   11.3316    2.1414 C   0  0  0  0  0
    4.5574   11.9879    3.1502 O   0  0  0  0  0
    4.6397   10.0191    2.1266 N   0  0  0  0  0
    4.4801    8.9618    1.1154 C   0  0  0  0  0
    3.0462    8.8601    0.5636 C   0  0  0  0  0
    2.7673    7.4897   -0.0622 C   0  0  0  0  0
    1.3538    7.3990   -0.6331 C   0  0  0  0  0
    1.1548    6.0837   -1.2335 N   0  0  0  0  0
    0.7296    5.1068   -0.5310 C   0  0  0  0  0
    0.3922    5.0411    0.7755 N   0  0  0  0  0
    0.5819    3.8910   -1.1006 N   0  0  0  0  0
    5.5348    9.1153   -0.0079 C   0  0  0  0  0
    5.3407    9.8577   -0.9759 O   0  0  0  0  0
    6.7565    8.5102    0.0642 N   0  0  0  0  0
    7.3603    7.5773    1.0417 C   0  0  0  0  0
    7.4165    8.1709    2.4623 C   0  0  0  0  0
    8.6385    7.7918    3.2681 C   0  0  0  0  0
    9.8776    8.3903    2.9927 C   0  0  0  0  0
   11.0156    8.0320    3.7175 C   0  0  0  0  0
   10.9165    7.0848    4.7276 C   0  0  0  0  0
    9.6953    6.4899    5.0284 C   0  0  0  0  0
    8.5575    6.8437    4.2980 C   0  0  0  0  0
   12.0519    6.7564    5.4084 O   0  0  0  0  0
    6.6179    6.2243    0.9931 C   0  0  0  0  0
    5.4968    6.0900    0.4970 O   0  0  0  0  0
    7.0921    5.1506    1.6871 N   0  0  0  0  0
    8.1595    4.2658    1.1867 C   0  0  0  0  0
    7.8617    3.5734   -0.1595 C   0  0  0  0  0
    8.3176    4.2751   -1.4135 C   0  0  0  0  0
    9.6144    4.0588   -1.9072 C   0  0  0  0  0
   10.0301    4.6601   -3.0950 C   0  0  0  0  0
    9.1534    5.4782   -3.7943 C   0  0  0  0  0
    7.8661    5.7101   -3.3221 C   0  0  0  0  0
    7.4485    5.1051   -2.1340 C   0  0  0  0  0
    9.5944    6.0317   -4.9594 O   0  0  0  0  0
    9.6240    4.7320    1.3249 C   0  0  0  0  0
   10.0132    5.8741    1.1179 O   0  0  0  0  0
   10.4616    3.7187    1.7274 N   0  0  0  0  0
   11.8480    3.9170    2.1744 C   0  0  0  0  0
   11.9323    3.2002    3.5270 C   0  0  0  0  0
   13.2722    3.2940    4.2412 C   0  0  0  0  0
   13.1666    2.6652    5.6344 C   0  0  0  0  0
   14.5138    2.6379    6.3484 C   0  0  0  0  0
   14.3622    2.0163    7.6603 N   0  0  0  0  0
   12.7055    3.2536    1.0885 C   0  0  0  0  0
   12.4182    2.1110    0.6990 O   0  0  0  0  0
   13.7175    3.8672    0.4266 N   0  0  0  0  0
   14.5860    5.0385    0.6692 C   0  0  0  0  0
   13.9364    6.2910    1.2736 C   0  0  0  0  0
   14.8291    7.5001    1.2006 C   0  0  0  0  0
   15.5683    8.0250    2.2439 C   0  0  0  0  0
   16.2418    9.1247    1.7880 N   0  0  0  0  0
   15.9890    9.3128    0.4498 C   0  0  0  0  0
   16.4846   10.2804   -0.4323 C   0  0  0  0  0
   16.0461   10.2324   -1.7581 C   0  0  0  0  0
   15.1425    9.2603   -2.1793 C   0  0  0  0  0
   14.6534    8.3024   -1.2836 C   0  0  0  0  0
   15.0879    8.3211    0.0570 C   0  0  0  0  0
   15.7823    4.5861    1.5286 C   0  0  0  0  0
   15.6874    4.4294    2.7484 O   0  0  0  0  0
   16.9836    4.2684    0.9666 N   0  0  0  0  0
   17.4304    4.1863   -0.4333 C   0  0  0  0  0
   16.6614    3.1524   -1.2656 C   0  0  0  0  0
   17.5462    2.5293   -2.3533 C   0  0  0  0  0
   16.7748    1.5257   -3.2075 C   0  0  0  0  0
   17.6601    0.9865   -4.2335 N   0  0  0  0  0
   18.3061   -0.0947   -4.0280 C   0  0  0  0  0
   18.3504   -0.8957   -2.9417 N   0  0  0  0  0
   19.1048   -0.5916   -4.9966 N   0  0  0  0  0
   17.5251    5.5728   -1.1016 C   0  0  0  0  0
   17.3707    5.7685   -2.3020 O   0  0  0  0  0
   17.9679    6.5781   -0.2879 N   0  0  0  0  0
    4.0332   11.6935    0.0352 H   0  0  0  0  0
    3.5975   13.0382    1.0834 H   0  0  0  0  0
    2.5176   11.6360    0.9963 H   0  0  0  0  0
    5.1207    9.7662    2.9800 H   0  0  0  0  0
    4.6771    8.0442    1.6719 H   0  0  0  0  0
    2.8601    9.6295   -0.1928 H   0  0  0  0  0
    2.3277    9.0267    1.3763 H   0  0  0  0  0
    2.9049    6.7092    0.6955 H   0  0  0  0  0
    3.4894    7.2901   -0.8630 H   0  0  0  0  0
    1.2291    8.1509   -1.4210 H   0  0  0  0  0
    0.5998    7.6328    0.1264 H   0  0  0  0  0
    0.2558    5.9395    1.2182 H   0  0  0  0  0
   -0.4078    4.4377    0.9284 H   0  0  0  0  0
    0.9908    3.9065   -2.0308 H   0  0  0  0  0
    1.0019    3.1575   -0.5437 H   0  0  0  0  0
    7.3194    8.7101   -0.7542 H   0  0  0  0  0
    8.3646    7.4217    0.6457 H   0  0  0  0  0
    6.5219    7.8887    3.0307 H   0  0  0  0  0
    7.4038    9.2679    2.4113 H   0  0  0  0  0
    9.9704    9.1259    2.1964 H   0  0  0  0  0
   11.9739    8.4882    3.4859 H   0  0  0  0  0
    9.6098    5.7503    5.8176 H   0  0  0  0  0
    7.6082    6.3697    4.5356 H   0  0  0  0  0
   11.8094    6.1658    6.1395 H   0  0  0  0  0
    6.2754    4.5705    1.8430 H   0  0  0  0  0
    8.0763    3.4531    1.9268 H   0  0  0  0  0
    6.7873    3.3590   -0.2377 H   0  0  0  0  0
    8.3416    2.5842   -0.1511 H   0  0  0  0  0
   10.3103    3.4063   -1.3832 H   0  0  0  0  0
   11.0303    4.4806   -3.4785 H   0  0  0  0  0
    7.1714    6.3432   -3.8655 H   0  0  0  0  0
    6.4285    5.2732   -1.7925 H   0  0  0  0  0
    8.8703    6.5502   -5.3470 H   0  0  0  0  0
   10.1954    2.7543    1.5610 H   0  0  0  0  0
   12.0295    4.9803    2.2764 H   0  0  0  0  0
   11.6792    2.1383    3.3992 H   0  0  0  0  0
   11.1548    3.6142    4.1843 H   0  0  0  0  0
   13.5767    4.3420    4.3334 H   0  0  0  0  0
   14.0319    2.7621    3.6595 H   0  0  0  0  0
   12.7785    1.6421    5.5439 H   0  0  0  0  0
   12.4392    3.2305    6.2318 H   0  0  0  0  0
   14.9051    3.6538    6.4669 H   0  0  0  0  0
   15.2387    2.0629    5.7627 H   0  0  0  0  0
   13.7339    2.5741    8.2364 H   0  0  0  0  0
   15.2623    2.0151    8.1382 H   0  0  0  0  0
   14.0846    3.2237   -0.2635 H   0  0  0  0  0
   14.9530    5.3039   -0.3260 H   0  0  0  0  0
   13.6952    6.1295    2.3299 H   0  0  0  0  0
   12.9967    6.5135    0.7537 H   0  0  0  0  0
   15.6552    7.7140    3.2779 H   0  0  0  0  0
   16.8423    9.7157    2.3469 H   0  0  0  0  0
   17.1830   11.0448   -0.1069 H   0  0  0  0  0
   16.4117   10.9681   -2.4714 H   0  0  0  0  0
   14.8123    9.2414   -3.2155 H   0  0  0  0  0
   13.9493    7.5513   -1.6307 H   0  0  0  0  0
   17.6426    3.9363    1.6619 H   0  0  0  0  0
   18.4720    3.8467   -0.3470 H   0  0  0  0  0
   15.7854    3.6124   -1.7364 H   0  0  0  0  0
   16.2971    2.3470   -0.6157 H   0  0  0  0  0
   18.4032    2.0298   -1.8845 H   0  0  0  0  0
   17.9597    3.3104   -3.0020 H   0  0  0  0  0
   15.9437    2.0341   -3.7103 H   0  0  0  0  0
   16.3207    0.7428   -2.5894 H   0  0  0  0  0
   17.9978   -0.4719   -2.0946 H   0  0  0  0  0
   19.2725   -1.2902   -2.7966 H   0  0  0  0  0
   18.9585   -0.0685   -5.8556 H   0  0  0  0  0
   18.9471   -1.5791   -5.1548 H   0  0  0  0  0
   17.7888    6.5181    0.7067 H   0  0  0  0  0
   17.9165    7.5073   -0.6931 H   0  0  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
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 73142  1  0  0  0
M  END

>  <Chemical Name>
Ac-RYYKWR-NH2

>  <PubChem CID>
9897998

>  <Formula>
C49H69N15O9

>  <Molecular Weight>
1012.187000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide

>  <XlogP>
-1.300

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCN=C(N)N)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C49H69N15O9/c1-28(65)59-37(12-7-23-57-49(54)55)43(69)62-40(25-30-15-19-33(67)20-16-30)46(72)63-39(24-29-13-17-32(66)18-14-29)45(71)61-38(10-4-5-21-50)44(70)64-41(26-31-27-58-35-9-3-2-8-34(31)35)47(73)60-36(42(51)68)11-6-22-56-48(52)53/h2-3,8-9,13-20,27,36-41,58,66-67H,4-7,10-12,21-26,50H2,1H3,(H2,51,68)(H,59,65)(H,60,73)(H,61,71)(H,62,69)(H,63,72)(H,64,70)(H4,52,53,56)(H4,54,55,57)/t36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
ADOLSNWCTANCOT-SKGSPYGFSA-N

