
 BOC-TRP-MET-ASP-PHE-NH2

 93 95  0  0  0  0  0  0  0  0999 V2000
   10.9509    1.2973    5.9169 C   0  0  0  0  0
    9.6731    0.7973    5.2330 C   0  0  0  0  0
   10.0281   -0.3590    4.2865 C   0  0  0  0  0
    8.6598    0.2919    6.2628 C   0  0  0  0  0
    9.1929    1.8609    4.3718 O   0  0  0  0  0
    8.5215    2.9308    4.8408 C   0  0  0  0  0
    7.8968    2.9863    5.8909 O   0  0  0  0  0
    8.6364    4.0324    4.0463 N   0  0  0  0  0
    9.4669    4.2047    2.8432 C   0  0  0  0  0
   10.8873    3.6338    2.9857 C   0  0  0  0  0
   11.8656    4.1054    1.9524 C   0  0  0  0  0
   12.1778    3.4398    0.7827 C   0  0  0  0  0
   13.1851    4.1177    0.1563 N   0  0  0  0  0
   13.5364    5.2287    0.8858 C   0  0  0  0  0
   14.5240    6.1905    0.6403 C   0  0  0  0  0
   14.6707    7.2215    1.5720 C   0  0  0  0  0
   13.8587    7.2859    2.7020 C   0  0  0  0  0
   12.8808    6.3114    2.9358 C   0  0  0  0  0
   12.7133    5.2580    2.0127 C   0  0  0  0  0
    8.6907    3.5925    1.6685 C   0  0  0  0  0
    8.7544    2.3928    1.3802 O   0  0  0  0  0
    7.7832    4.3350    0.9614 N   0  0  0  0  0
    7.6254    5.7877    0.8149 C   0  0  0  0  0
    7.1219    6.5328    2.0602 C   0  0  0  0  0
    6.7086    7.9607    1.6788 C   0  0  0  0  0
    6.0477    8.8643    3.1117 S   0  0  0  0  0
    5.9291   10.5020    2.3457 C   0  0  0  0  0
    8.9370    6.3596    0.2530 C   0  0  0  0  0
    9.7264    6.9819    0.9662 O   0  0  0  0  0
    9.3252    6.1179   -1.0313 N   0  0  0  0  0
    8.5054    6.0403   -2.2520 C   0  0  0  0  0
    7.5098    4.8908   -2.3305 C   0  0  0  0  0
    7.1617    4.6781   -3.7748 C   0  0  0  0  0
    6.5160    5.4418   -4.4728 O   0  0  0  0  0
    7.6809    3.5452   -4.2767 O   0  0  0  0  0
    7.8140    7.4089   -2.4080 C   0  0  0  0  0
    6.8123    7.6917   -1.7408 O   0  0  0  0  0
    8.3636    8.4035   -3.1591 N   0  0  0  0  0
    9.5515    8.4514   -4.0240 C   0  0  0  0  0
   10.8703    8.1063   -3.3182 C   0  0  0  0  0
   12.0743    8.6038   -4.0835 C   0  0  0  0  0
   12.5645    9.8999   -3.8795 C   0  0  0  0  0
   13.6608   10.3603   -4.6098 C   0  0  0  0  0
   14.2736    9.5318   -5.5484 C   0  0  0  0  0
   13.7938    8.2407   -5.7569 C   0  0  0  0  0
   12.6989    7.7777   -5.0285 C   0  0  0  0  0
    9.2927    7.5992   -5.2801 C   0  0  0  0  0
    9.5784    6.4084   -5.3716 O   0  0  0  0  0
    8.5958    8.2215   -6.2763 N   0  0  0  0  0
   10.7527    2.1954    6.5125 H   0  0  0  0  0
   11.7044    1.5815    5.1734 H   0  0  0  0  0
   11.3877    0.5353    6.5704 H   0  0  0  0  0
   10.7266   -0.0324    3.5073 H   0  0  0  0  0
    9.1338   -0.7220    3.7667 H   0  0  0  0  0
   10.4798   -1.1999    4.8236 H   0  0  0  0  0
    8.5010    1.0170    7.0666 H   0  0  0  0  0
    9.0112   -0.6291    6.7412 H   0  0  0  0  0
    7.6882    0.0950    5.7978 H   0  0  0  0  0
    8.0918    4.8184    4.3744 H   0  0  0  0  0
    9.5585    5.2810    2.7136 H   0  0  0  0  0
   10.8838    2.5398    2.9371 H   0  0  0  0  0
   11.2818    3.8940    3.9775 H   0  0  0  0  0
   11.7871    2.5181    0.3695 H   0  0  0  0  0
   13.6330    3.8312   -0.7024 H   0  0  0  0  0
   15.1621    6.1383   -0.2355 H   0  0  0  0  0
   15.4312    7.9821    1.4127 H   0  0  0  0  0
   13.9868    8.0981    3.4133 H   0  0  0  0  0
   12.2575    6.3722    3.8225 H   0  0  0  0  0
    7.3194    3.7569    0.2732 H   0  0  0  0  0
    6.8450    5.9068    0.0640 H   0  0  0  0  0
    7.8856    6.5797    2.8412 H   0  0  0  0  0
    6.2630    5.9928    2.4782 H   0  0  0  0  0
    5.9335    7.9368    0.9060 H   0  0  0  0  0
    7.5668    8.5169    1.2897 H   0  0  0  0  0
    6.9282   10.8903    2.1304 H   0  0  0  0  0
    5.4290   11.1904    3.0319 H   0  0  0  0  0
    5.3494   10.4523    1.4197 H   0  0  0  0  0
   10.2556    6.4996   -1.1590 H   0  0  0  0  0
    9.2264    5.8954   -3.0523 H   0  0  0  0  0
    6.5685    5.0657   -1.8034 H   0  0  0  0  0
    7.9459    3.9694   -1.9294 H   0  0  0  0  0
    7.4552    3.5695   -5.2309 H   0  0  0  0  0
    7.7903    9.2417   -3.1330 H   0  0  0  0  0
    9.6040    9.4985   -4.3511 H   0  0  0  0  0
   10.9924    7.0292   -3.1733 H   0  0  0  0  0
   10.8841    8.5488   -2.3134 H   0  0  0  0  0
   12.1018   10.5580   -3.1470 H   0  0  0  0  0
   14.0401   11.3656   -4.4444 H   0  0  0  0  0
   15.1281    9.8912   -6.1160 H   0  0  0  0  0
   14.2720    7.5924   -6.4869 H   0  0  0  0  0
   12.3360    6.7662   -5.2063 H   0  0  0  0  0
    8.2669    9.1750   -6.2187 H   0  0  0  0  0
    8.3428    7.6748   -7.0896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  3 55  1  0  0  0
  4 56  1  0  0  0
  4 57  1  0  0  0
  4 58  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 10 62  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 63  1  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
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 17 18  1  0  0  0
 17 67  1  0  0  0
 18 19  2  0  0  0
 18 68  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 69  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
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 30 31  1  0  0  0
 30 78  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
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 32 33  1  0  0  0
 32 80  1  0  0  0
 32 81  1  0  0  0
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 35 82  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
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 39 47  1  0  0  0
 39 40  1  0  0  0
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 41 42  2  0  0  0
 41 46  1  0  0  0
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 43 44  2  0  0  0
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 44 45  1  0  0  0
 44 89  1  0  0  0
 45 46  2  0  0  0
 45 90  1  0  0  0
 46 91  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 92  1  0  0  0
 49 93  1  0  0  0
M  END

>  <Chemical Name>
BOC-TRP-MET-ASP-PHE-NH2

>  <PubChem CID>
13178389

>  <Formula>
C34H44N6O8S

>  <Molecular Weight>
696.820000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1

>  <InChI Key>
DDROKKYSSQPXQO-FWEHEUNISA-N

