
 Ac-RYYRWR-NH2

144147  0  0  0  0  0  0  0  0999 V2000
    8.0113   -0.3731   -5.5464 C   0  0  0  0  0
    9.4143    0.1509   -5.4753 C   0  0  0  0  0
   10.3811   -0.6117   -5.5221 O   0  0  0  0  0
    9.6599    1.4835   -5.3980 N   0  0  0  0  0
    8.7765    2.6559   -5.3176 C   0  0  0  0  0
    7.6787    2.6781   -6.3927 C   0  0  0  0  0
    7.0507    4.0695   -6.5295 C   0  0  0  0  0
    5.9442    4.0832   -7.5815 C   0  0  0  0  0
    5.3206    5.4020   -7.6161 N   0  0  0  0  0
    5.7765    6.3045   -8.3960 C   0  0  0  0  0
    6.8225    6.2769   -9.2499 N   0  0  0  0  0
    5.1794    7.5145   -8.4389 N   0  0  0  0  0
    8.1926    2.8032   -3.8991 C   0  0  0  0  0
    7.1652    2.2055   -3.5614 O   0  0  0  0  0
    8.8113    3.5248   -2.9272 N   0  0  0  0  0
   10.0460    4.3237   -2.8634 C   0  0  0  0  0
   11.3103    3.5812   -3.3255 C   0  0  0  0  0
   12.5930    4.2503   -2.8824 C   0  0  0  0  0
   13.1137    4.0139   -1.6033 C   0  0  0  0  0
   14.2763    4.6613   -1.1829 C   0  0  0  0  0
   14.9235    5.5406   -2.0412 C   0  0  0  0  0
   14.4312    5.7803   -3.3193 C   0  0  0  0  0
   13.2636    5.1379   -3.7373 C   0  0  0  0  0
   16.0451    6.1651   -1.5831 O   0  0  0  0  0
    9.8960    5.6679   -3.6013 C   0  0  0  0  0
    9.7273    5.7096   -4.8247 O   0  0  0  0  0
    9.9636    6.8655   -2.9555 N   0  0  0  0  0
    9.7802    7.2392   -1.5396 C   0  0  0  0  0
    8.4094    6.8119   -0.9848 C   0  0  0  0  0
    8.0105    7.6641    0.2021 C   0  0  0  0  0
    7.4279    8.9239   -0.0013 C   0  0  0  0  0
    7.1217    9.7446    1.0840 C   0  0  0  0  0
    7.3920    9.3092    2.3745 C   0  0  0  0  0
    7.9657    8.0626    2.5999 C   0  0  0  0  0
    8.2768    7.2414    1.5124 C   0  0  0  0  0
    7.0811   10.1484    3.4021 O   0  0  0  0  0
   10.9400    6.7624   -0.6438 C   0  0  0  0  0
   10.8935    5.6844   -0.0422 O   0  0  0  0  0
   12.0974    7.4697   -0.5365 N   0  0  0  0  0
   12.4043    8.8768   -0.8171 C   0  0  0  0  0
   12.4184    9.1986   -2.3178 C   0  0  0  0  0
   13.2608   10.4461   -2.6108 C   0  0  0  0  0
   13.3444   10.7312   -4.1090 C   0  0  0  0  0
   14.1101   11.9505   -4.3350 N   0  0  0  0  0
   15.3825   11.9116   -4.4450 C   0  0  0  0  0
   16.2378   10.8673   -4.3924 N   0  0  0  0  0
   16.0721   13.0577   -4.6307 N   0  0  0  0  0
   11.4616    9.7739    0.0153 C   0  0  0  0  0
   10.5761   10.4446   -0.5247 O   0  0  0  0  0
   11.4976    9.7933    1.3809 N   0  0  0  0  0
   12.6143    9.5915    2.3267 C   0  0  0  0  0
   13.3559    8.2548    2.2389 C   0  0  0  0  0
   14.1335    7.9337    3.4811 C   0  0  0  0  0
   15.4696    8.2009    3.7077 C   0  0  0  0  0
   15.8014    7.7101    4.9420 N   0  0  0  0  0
   14.7025    7.1383    5.5383 C   0  0  0  0  0
   14.5740    6.5166    6.7861 C   0  0  0  0  0
   13.3197    6.0023    7.1277 C   0  0  0  0  0
   12.2398    6.1052    6.2546 C   0  0  0  0  0
   12.3856    6.7300    5.0110 C   0  0  0  0  0
   13.6397    7.2597    4.6435 C   0  0  0  0  0
   13.5610   10.7897    2.1461 C   0  0  0  0  0
   14.3524   10.8446    1.1994 O   0  0  0  0  0
   13.4693   11.8932    2.9439 N   0  0  0  0  0
   12.6917   12.1511    4.1665 C   0  0  0  0  0
   11.1686   12.0870    3.9954 C   0  0  0  0  0
   10.4476   12.8940    5.0839 C   0  0  0  0  0
    8.9384   12.6634    5.0593 C   0  0  0  0  0
    8.3377   13.2789    6.2371 N   0  0  0  0  0
    7.9756   14.5020    6.2191 C   0  0  0  0  0
    8.0393   15.4227    5.2335 N   0  0  0  0  0
    7.4537   15.0577    7.3336 N   0  0  0  0  0
   13.2313   11.2911    5.3292 C   0  0  0  0  0
   12.5280   10.7278    6.1592 O   0  0  0  0  0
   14.5917   11.3058    5.4751 N   0  0  0  0  0
    7.3751    0.0806   -4.7885 H   0  0  0  0  0
    8.0247   -1.4517   -5.3590 H   0  0  0  0  0
    7.6045   -0.2059   -6.5464 H   0  0  0  0  0
   10.6555    1.6616   -5.3737 H   0  0  0  0  0
    9.4359    3.4979   -5.5216 H   0  0  0  0  0
    6.8829    1.9639   -6.1589 H   0  0  0  0  0
    8.1048    2.3800   -7.3590 H   0  0  0  0  0
    7.8253    4.7981   -6.7963 H   0  0  0  0  0
    6.6359    4.3919   -5.5667 H   0  0  0  0  0
    5.1714    3.3536   -7.3121 H   0  0  0  0  0
    6.3230    3.7731   -8.5624 H   0  0  0  0  0
    7.4688    5.5164   -9.0854 H   0  0  0  0  0
    7.3133    7.1632   -9.2728 H   0  0  0  0  0
    4.3129    7.4809   -7.9093 H   0  0  0  0  0
    5.0031    7.8199   -9.3877 H   0  0  0  0  0
    8.2820    3.4760   -2.0637 H   0  0  0  0  0
   10.1447    4.5133   -1.8004 H   0  0  0  0  0
   11.3410    3.4955   -4.4158 H   0  0  0  0  0
   11.3016    2.5522   -2.9427 H   0  0  0  0  0
   12.6063    3.3401   -0.9151 H   0  0  0  0  0
   14.6697    4.4808   -0.1863 H   0  0  0  0  0
   14.9302    6.4647   -3.9970 H   0  0  0  0  0
   12.8760    5.3388   -4.7348 H   0  0  0  0  0
   16.4542    6.6485   -2.3190 H   0  0  0  0  0
    9.8105    7.6239   -3.6108 H   0  0  0  0  0
    9.7975    8.3294   -1.5598 H   0  0  0  0  0
    8.3949    5.7529   -0.7022 H   0  0  0  0  0
    7.6388    6.9200   -1.7599 H   0  0  0  0  0
    7.2236    9.2849   -1.0072 H   0  0  0  0  0
    6.6771   10.7220    0.9205 H   0  0  0  0  0
    8.1830    7.7170    3.6056 H   0  0  0  0  0
    8.7393    6.2725    1.6940 H   0  0  0  0  0
    7.2171    9.6814    4.2438 H   0  0  0  0  0
   12.8097    6.9412   -0.0471 H   0  0  0  0  0
   13.4214    9.0296   -0.4489 H   0  0  0  0  0
   11.4075    9.3547   -2.7069 H   0  0  0  0  0
   12.8429    8.3514   -2.8691 H   0  0  0  0  0
   14.2721   10.3098   -2.2081 H   0  0  0  0  0
   12.8338   11.3155   -2.0960 H   0  0  0  0  0
   12.3359   10.8881   -4.5083 H   0  0  0  0  0
   13.7527    9.8732   -4.6553 H   0  0  0  0  0
   15.8001    9.9653   -4.5119 H   0  0  0  0  0
   17.0152   10.9845   -5.0320 H   0  0  0  0  0
   15.4439   13.8490   -4.5193 H   0  0  0  0  0
   16.8548   13.1397   -3.9937 H   0  0  0  0  0
   10.7580   10.3972    1.7228 H   0  0  0  0  0
   12.1547    9.6363    3.3149 H   0  0  0  0  0
   14.0541    8.2294    1.3968 H   0  0  0  0  0
   12.6303    7.4480    2.0837 H   0  0  0  0  0
   16.2167    8.6748    3.0838 H   0  0  0  0  0
   16.7233    7.7389    5.3548 H   0  0  0  0  0
   15.4129    6.4289    7.4683 H   0  0  0  0  0
   13.1858    5.5129    8.0898 H   0  0  0  0  0
   11.2738    5.6961    6.5398 H   0  0  0  0  0
   11.5362    6.7983    4.3380 H   0  0  0  0  0
   14.0943   12.6318    2.6421 H   0  0  0  0  0
   12.9516   13.1868    4.4266 H   0  0  0  0  0
   10.8131   11.0534    4.0394 H   0  0  0  0  0
   10.8844   12.4866    3.0143 H   0  0  0  0  0
   10.6648   13.9613    4.9540 H   0  0  0  0  0
   10.8289   12.6220    6.0749 H   0  0  0  0  0
    8.7340   11.5883    5.1133 H   0  0  0  0  0
    8.4941   13.0107    4.1205 H   0  0  0  0  0
    8.1759   15.0337    4.3099 H   0  0  0  0  0
    7.2362   16.0414    5.2444 H   0  0  0  0  0
    7.5553   14.4112    8.1108 H   0  0  0  0  0
    7.8836   15.9468    7.5558 H   0  0  0  0  0
   15.1890   11.5520    4.6976 H   0  0  0  0  0
   14.9651   10.6955    6.1911 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Ac-RYYRWR-NH2

>  <PubChem CID>
9898080

>  <Formula>
C49H69N17O9

>  <Molecular Weight>
1040.201000

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

>  <XlogP>
-2.300

>  <Hydrogen Bond Donors>
16

>  <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(CCCN=C(N)N)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](CCCN=C(N)N)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/C49H69N17O9/c1-27(67)61-36(10-5-21-58-48(53)54)42(71)64-39(24-29-14-18-32(69)19-15-29)45(74)65-38(23-28-12-16-31(68)17-13-28)44(73)63-37(11-6-22-59-49(55)56)43(72)66-40(25-30-26-60-34-8-3-2-7-33(30)34)46(75)62-35(41(50)70)9-4-20-57-47(51)52/h2-3,7-8,12-19,26,35-40,60,68-69H,4-6,9-11,20-25H2,1H3,(H2,50,70)(H,61,67)(H,62,75)(H,63,73)(H,64,71)(H,65,74)(H,66,72)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t35-,36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
RQIUXUDAJVJWHH-UNHORJANSA-N

