
 BDBM82410

106107  0  0  0  0  0  0  0  0999 V2000
    1.3252   -0.4328   -1.4840 C   0  0  0  0  0
    2.7942   -0.3954   -1.0808 C   0  0  0  0  0
    3.4151    1.0036   -1.1984 C   0  0  0  0  0
    2.7328    1.9763   -0.2215 C   0  0  0  0  0
    1.7430    2.6440   -0.4987 O   0  0  0  0  0
    3.2859    1.8963    1.0199 O   0  0  0  0  0
    2.5949    2.5723    1.9667 C   0  0  0  0  0
    3.0751    3.5246    2.5705 O   0  0  0  0  0
    1.2809    1.8897    2.3783 C   0  0  0  0  0
    1.5194    0.5318    3.0162 C   0  0  0  0  0
    0.3677    2.8510    3.0462 N   0  0  0  0  0
    0.5341    3.5018    4.2547 C   0  0  0  0  0
    0.1246    4.6654    4.3731 O   0  0  0  0  0
    1.2685    2.8798    5.4761 C   0  0  0  0  0
    0.6427    1.5574    5.9623 C   0  0  0  0  0
    1.5900    0.6435    6.7502 C   0  0  0  0  0
    0.9184   -0.6768    7.1311 C   0  0  0  0  0
    1.8998   -1.5996    7.8573 C   0  0  0  0  0
    1.2576   -2.8665    8.1839 N   0  0  0  0  0
    2.7126    2.8680    5.2986 N   0  0  0  0  0
    3.6989    3.5512    5.9444 C   0  0  0  0  0
    4.8421    3.4150    5.4910 O   0  0  0  0  0
    3.4507    4.4611    7.1610 C   0  0  0  0  0
    2.7241    5.7590    6.7679 C   0  0  0  0  0
    2.7666    6.8015    7.8629 C   0  0  0  0  0
    3.8415    7.6962    7.9451 C   0  0  0  0  0
    3.8999    8.6364    8.9748 C   0  0  0  0  0
    2.8909    8.6855    9.9338 C   0  0  0  0  0
    1.8170    7.7999    9.8602 C   0  0  0  0  0
    1.7513    6.8651    8.8267 C   0  0  0  0  0
    2.8171    3.7054    8.2700 N   0  0  0  0  0
   -0.9055    2.8731    2.4809 C   0  0  0  0  0
   -1.4325    1.8210    2.0980 O   0  0  0  0  0
   -1.6120    4.2411    2.2558 C   0  0  0  0  0
   -0.7427    5.0837    1.3007 C   0  0  0  0  0
   -1.3606    6.3951    0.9545 C   0  0  0  0  0
   -1.3311    7.6235    1.5769 C   0  0  0  0  0
   -2.0720    8.5407    0.8775 N   0  0  0  0  0
   -2.5235    7.8986   -0.1745 C   0  0  0  0  0
   -2.1213    6.5946   -0.1733 N   0  0  0  0  0
   -2.9219    3.9438    1.6384 N   0  0  0  0  0
   -4.1801    3.9465    2.1554 C   0  0  0  0  0
   -5.0551    3.3747    1.4989 O   0  0  0  0  0
   -4.5459    4.6684    3.4688 C   0  0  0  0  0
   -3.9818    3.9961    4.7231 C   0  0  0  0  0
   -4.4685    4.6703    6.0131 C   0  0  0  0  0
   -5.9280    4.4615    6.2726 C   0  0  0  0  0
   -6.7260    5.3436    6.5473 O   0  0  0  0  0
   -6.3371    3.1831    6.2323 O   0  0  0  0  0
   -3.5404    4.1228    7.4316 S   0  0  0  0  0
   -3.6968    2.6848    7.5917 O   0  0  0  0  0
   -2.2004    4.6775    7.3330 O   0  0  0  0  0
   -4.3329    4.9125    8.8191 C   0  0  0  0  0
   -4.2159    6.1001    3.4040 N   0  0  0  0  0
    4.8669    0.9372   -0.9473 N   0  0  0  0  0
    0.9578   -1.4626   -1.4688 H   0  0  0  0  0
    1.1860   -0.0370   -2.4954 H   0  0  0  0  0
    0.7048    0.1486   -0.7964 H   0  0  0  0  0
    3.3424   -1.0947   -1.7245 H   0  0  0  0  0
    2.8857   -0.7696   -0.0531 H   0  0  0  0  0
    3.2753    1.4051   -2.2092 H   0  0  0  0  0
    0.7883    1.6522    1.4276 H   0  0  0  0  0
    2.1623    0.5863    3.8934 H   0  0  0  0  0
    2.0352   -0.1303    2.3119 H   0  0  0  0  0
    0.5767    0.0423    3.2781 H   0  0  0  0  0
    1.0577    3.5790    6.2863 H   0  0  0  0  0
    0.1923    1.0046    5.1385 H   0  0  0  0  0
   -0.2154    1.8073    6.6031 H   0  0  0  0  0
    1.9237    1.1537    7.6604 H   0  0  0  0  0
    2.4840    0.4215    6.1571 H   0  0  0  0  0
    0.5483   -1.1741    6.2262 H   0  0  0  0  0
    0.0497   -0.4763    7.7703 H   0  0  0  0  0
    2.2599   -1.1237    8.7770 H   0  0  0  0  0
    2.7704   -1.7970    7.2219 H   0  0  0  0  0
    0.4686   -2.6978    8.8067 H   0  0  0  0  0
    1.9103   -3.4478    8.7076 H   0  0  0  0  0
    3.1111    2.4355    4.4779 H   0  0  0  0  0
    4.4563    4.7243    7.5203 H   0  0  0  0  0
    1.6779    5.5775    6.5033 H   0  0  0  0  0
    3.1760    6.1761    5.8583 H   0  0  0  0  0
    4.6405    7.6673    7.2055 H   0  0  0  0  0
    4.7344    9.3304    9.0275 H   0  0  0  0  0
    2.9391    9.4163   10.7364 H   0  0  0  0  0
    1.0275    7.8398   10.6082 H   0  0  0  0  0
    0.9014    6.1882    8.7786 H   0  0  0  0  0
    1.8040    3.7958    8.2062 H   0  0  0  0  0
    3.0563    4.1914    9.1387 H   0  0  0  0  0
   -1.7817    4.7587    3.1921 H   0  0  0  0  0
   -0.5487    4.5187    0.3775 H   0  0  0  0  0
    0.2414    5.2710    1.7469 H   0  0  0  0  0
   -0.8236    7.8960    2.4948 H   0  0  0  0  0
   -3.1353    8.3170   -0.9593 H   0  0  0  0  0
   -2.3483    5.9059   -0.8781 H   0  0  0  0  0
   -2.8813    3.3118    0.8444 H   0  0  0  0  0
   -5.6407    4.6142    3.5289 H   0  0  0  0  0
   -2.8887    3.9991    4.7171 H   0  0  0  0  0
   -4.2623    2.9339    4.7152 H   0  0  0  0  0
   -4.2886    5.7513    5.9671 H   0  0  0  0  0
   -7.2911    3.1949    6.4489 H   0  0  0  0  0
   -4.3479    5.9905    8.6461 H   0  0  0  0  0
   -3.7480    4.6883    9.7122 H   0  0  0  0  0
   -5.3423    4.5202    8.9356 H   0  0  0  0  0
   -4.7586    6.5343    2.6510 H   0  0  0  0  0
   -3.2475    6.2429    3.1146 H   0  0  0  0  0
    5.2999    0.2791   -1.5963 H   0  0  0  0  0
    5.0502    0.5720   -0.0125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  3  1  0  0  0
  2 59  1  0  0  0
  2 60  1  0  0  0
  3 55  1  0  0  0
  3  4  1  0  0  0
  3 61  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
 10 63  1  0  0  0
 10 64  1  0  0  0
 10 65  1  0  0  0
 11 32  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 66  1  0  0  0
 15 16  1  0  0  0
 15 67  1  0  0  0
 15 68  1  0  0  0
 16 17  1  0  0  0
 16 69  1  0  0  0
 16 70  1  0  0  0
 17 18  1  0  0  0
 17 71  1  0  0  0
 17 72  1  0  0  0
 18 19  1  0  0  0
 18 73  1  0  0  0
 18 74  1  0  0  0
 19 75  1  0  0  0
 19 76  1  0  0  0
 20 21  1  0  0  0
 20 77  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 78  1  0  0  0
 24 25  1  0  0  0
 24 79  1  0  0  0
 24 80  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 27 28  2  0  0  0
 27 82  1  0  0  0
 28 29  1  0  0  0
 28 83  1  0  0  0
 29 30  2  0  0  0
 29 84  1  0  0  0
 30 85  1  0  0  0
 31 86  1  0  0  0
 31 87  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 41  1  0  0  0
 34 35  1  0  0  0
 34 88  1  0  0  0
 35 36  1  0  0  0
 35 89  1  0  0  0
 35 90  1  0  0  0
 36 37  2  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 37 91  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 92  1  0  0  0
 40 93  1  0  0  0
 41 42  1  0  0  0
 41 94  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 54  1  0  0  0
 44 45  1  0  0  0
 44 95  1  0  0  0
 45 46  1  0  0  0
 45 96  1  0  0  0
 45 97  1  0  0  0
 46 50  1  0  0  0
 46 47  1  0  0  0
 46 98  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 99  1  0  0  0
 50 53  1  0  0  0
 50 52  2  0  0  0
 50 51  2  0  0  0
 53100  1  0  0  0
 53101  1  0  0  0
 53102  1  0  0  0
 54103  1  0  0  0
 54104  1  0  0  0
 55105  1  0  0  0
 55106  1  0  0  0
M  END

>  <Chemical Name>
BDBM82410

>  <PubChem CID>
91898440

>  <Formula>
C34H51N9O11S

>  <Molecular Weight>
793.894000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S)-1-[[(2R)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]-[(2S)-1-(2-aminobutanoyloxy)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-methylsulfonyl-5-oxopentanoic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCC(C(=O)OC(=O)C(C)N(C(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)N)C(=O)C(CC2=CN=CN2)NC(=O)C(CC(C(=O)O)S(=O)(=O)C)N)N

>  <Isomeric SMILES>
CCC(C(=O)OC(=O)[C@H](C)N(C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)N)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C(=O)O)S(=O)(=O)C)N)N

>  <InChI Std. ID>
InChI=1S/C34H51N9O11S/c1-4-22(36)34(51)54-33(50)19(2)43(30(46)25(12-8-9-13-35)41-28(44)23(37)14-20-10-6-5-7-11-20)31(47)26(15-21-17-39-18-40-21)42-29(45)24(38)16-27(32(48)49)55(3,52)53/h5-7,10-11,17-19,22-27H,4,8-9,12-16,35-38H2,1-3H3,(H,39,40)(H,41,44)(H,42,45)(H,48,49)/t19-,22?,23-,24-,25+,26-,27?/m0/s1

>  <InChI Key>
AKIIEVUJEXRNKN-SEFDSSNDSA-N

