
 DADLE

 80 81  0  0  0  0  0  0  0  0999 V2000
    6.4092    4.4617   -5.6246 C   0  0  0  0  0
    5.2066    5.2308   -5.0779 C   0  0  0  0  0
    4.5487    5.9987   -6.2330 C   0  0  0  0  0
    4.1432    4.3388   -4.3897 C   0  0  0  0  0
    4.5684    3.5215   -3.1547 C   0  0  0  0  0
    5.5384    2.3938   -3.5365 C   0  0  0  0  0
    5.3346    1.5332   -4.3812 O   0  0  0  0  0
    6.7284    2.4532   -2.9024 O   0  0  0  0  0
    5.0426    4.3813   -2.0720 N   0  0  0  0  0
    5.1264    3.8811   -0.7822 C   0  0  0  0  0
    4.7957    2.7331   -0.4909 O   0  0  0  0  0
    5.7777    4.8580    0.2170 C   0  0  0  0  0
    5.5190    4.4647    1.6803 C   0  0  0  0  0
    4.0686    4.3755    2.0906 C   0  0  0  0  0
    3.5622    3.1612    2.5782 C   0  0  0  0  0
    2.2274    3.0498    2.9664 C   0  0  0  0  0
    1.3830    4.1518    2.8737 C   0  0  0  0  0
    1.8752    5.3659    2.3961 C   0  0  0  0  0
    3.2128    5.4811    2.0102 C   0  0  0  0  0
    7.2257    4.8470   -0.0329 N   0  0  0  0  0
    7.8148    5.6622   -0.9717 C   0  0  0  0  0
    7.1821    6.5197   -1.5856 O   0  0  0  0  0
    9.3404    5.5300   -1.0655 C   0  0  0  0  0
    9.8513    4.2488   -0.5893 N   0  0  0  0  0
   10.0060    3.1909   -1.4637 C   0  0  0  0  0
    9.6062    3.2321   -2.6228 O   0  0  0  0  0
   10.6922    1.9443   -0.8703 C   0  0  0  0  0
    9.8043    1.2910    0.1830 C   0  0  0  0  0
   10.9682    1.0341   -1.9654 N   0  0  0  0  0
   11.8929    0.0194   -1.9274 C   0  0  0  0  0
   12.6133   -0.1930   -0.9579 O   0  0  0  0  0
   11.9682   -0.7685   -3.2579 C   0  0  0  0  0
   12.5799   -2.1611   -3.0189 C   0  0  0  0  0
   12.7153   -2.9920   -4.2759 C   0  0  0  0  0
   13.8288   -2.8395   -5.1136 C   0  0  0  0  0
   13.9422   -3.5976   -6.2809 C   0  0  0  0  0
   12.9417   -4.5014   -6.6173 C   0  0  0  0  0
   11.8275   -4.6651   -5.8021 C   0  0  0  0  0
   11.7177   -3.9133   -4.6305 C   0  0  0  0  0
   13.0913   -5.2175   -7.7676 O   0  0  0  0  0
   10.6101   -0.8118   -3.8724 N   0  0  0  0  0
    7.0690    4.1345   -4.8178 H   0  0  0  0  0
    7.0176    5.0936   -6.2813 H   0  0  0  0  0
    6.0959    3.5867   -6.2039 H   0  0  0  0  0
    5.5739    5.9735   -4.3604 H   0  0  0  0  0
    4.1373    5.3123   -6.9814 H   0  0  0  0  0
    5.2743    6.6476   -6.7347 H   0  0  0  0  0
    3.7347    6.6323   -5.8670 H   0  0  0  0  0
    3.7265    3.6509   -5.1385 H   0  0  0  0  0
    3.3129    4.9906   -4.0838 H   0  0  0  0  0
    3.6770    3.0096   -2.7661 H   0  0  0  0  0
    7.2800    1.7648   -3.3296 H   0  0  0  0  0
    5.6588    5.1596   -2.2962 H   0  0  0  0  0
    5.3842    5.8633    0.0220 H   0  0  0  0  0
    6.0080    5.1942    2.3406 H   0  0  0  0  0
    6.0180    3.5087    1.8905 H   0  0  0  0  0
    4.2031    2.2835    2.6418 H   0  0  0  0  0
    1.8485    2.0992    3.3332 H   0  0  0  0  0
    0.3417    4.0632    3.1699 H   0  0  0  0  0
    1.2127    6.2248    2.3233 H   0  0  0  0  0
    3.5747    6.4399    1.6477 H   0  0  0  0  0
    7.7148    3.9762    0.1422 H   0  0  0  0  0
    9.7847    6.3083   -0.4378 H   0  0  0  0  0
    9.6428    5.6849   -2.1049 H   0  0  0  0  0
   10.2887    4.2154    0.3221 H   0  0  0  0  0
   11.6475    2.2443   -0.4234 H   0  0  0  0  0
    8.8472    0.9778   -0.2498 H   0  0  0  0  0
    9.5853    1.9801    1.0050 H   0  0  0  0  0
   10.2837    0.4027    0.6070 H   0  0  0  0  0
   10.4066    1.0982   -2.8158 H   0  0  0  0  0
   12.6152   -0.1881   -3.9272 H   0  0  0  0  0
   11.9852   -2.7140   -2.2791 H   0  0  0  0  0
   13.5748   -2.0566   -2.5644 H   0  0  0  0  0
   14.6197   -2.1367   -4.8617 H   0  0  0  0  0
   14.8094   -3.4843   -6.9256 H   0  0  0  0  0
   11.0415   -5.3691   -6.0575 H   0  0  0  0  0
   10.8458   -4.0508   -3.9947 H   0  0  0  0  0
   12.3283   -5.8092   -7.8671 H   0  0  0  0  0
   10.0376   -1.4628   -3.3329 H   0  0  0  0  0
   10.7022   -1.2421   -4.7961 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  2  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 18 19  2  0  0  0
 18 60  1  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 28 69  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 41  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 74  1  0  0  0
 36 37  2  0  0  0
 36 75  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 76  1  0  0  0
 39 77  1  0  0  0
 40 78  1  0  0  0
 41 79  1  0  0  0
 41 80  1  0  0  0
M  END

>  <Chemical Name>
DADLE

>  <PubChem CID>
6917707

>  <Formula>
C29H39N5O7

>  <Molecular Weight>
569.659000

>  <IUPAC Name>
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.900

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1

>  <InChI Key>
ZHUJMSMQIPIPTF-IBURTVSXSA-N

