
 BDBM84625

137140  0  0  0  0  0  0  0  0999 V2000
   14.8587  -13.4393    1.9158 C   0  0  0  0  0
   13.3432  -13.5445    1.8015 C   0  0  0  0  0
   12.8237  -14.9883    1.6308 C   0  0  0  0  0
   13.2057  -15.9205    2.7947 C   0  0  0  0  0
   12.4560  -16.1784    3.7355 O   0  0  0  0  0
   14.4532  -16.4770    2.7464 N   0  0  0  0  0
   11.3642  -15.0111    1.5573 N   0  0  0  0  0
   10.6600  -14.9221    0.3847 C   0  0  0  0  0
   11.1970  -14.7738   -0.7112 O   0  0  0  0  0
    9.1329  -14.9379    0.5707 C   0  0  0  0  0
    8.6298  -13.5195    0.8015 C   0  0  0  0  0
    8.4900  -15.5171   -0.6015 N   0  0  0  0  0
    8.1210  -16.8526   -0.6201 C   0  0  0  0  0
    8.2875  -17.5851    0.3515 O   0  0  0  0  0
    7.5312  -17.3277   -1.9728 C   0  0  0  0  0
    6.7930  -18.6730   -1.7717 C   0  0  0  0  0
    5.8560  -19.0393   -2.9168 C   0  0  0  0  0
    7.7476  -19.7376   -1.6786 O   0  0  0  0  0
    6.6524  -16.2448   -2.4491 N   0  0  0  0  0
    6.7386  -15.6931   -3.7069 C   0  0  0  0  0
    7.5419  -16.0725   -4.5561 O   0  0  0  0  0
    5.8100  -14.4775   -3.9315 C   0  0  0  0  0
    6.5182  -13.2088   -3.4300 C   0  0  0  0  0
    5.6804  -11.9447   -3.6511 C   0  0  0  0  0
    6.3794  -10.6979   -3.1043 C   0  0  0  0  0
    5.5575   -9.4412   -3.3931 C   0  0  0  0  0
    6.2329   -8.2618   -2.8675 N   0  0  0  0  0
    5.4832  -14.3726   -5.3497 N   0  0  0  0  0
    4.4176  -15.0755   -5.8746 C   0  0  0  0  0
    3.6813  -15.7591   -5.1610 O   0  0  0  0  0
    4.2062  -14.9257   -7.4013 C   0  0  0  0  0
    5.3953  -15.5293   -8.1733 C   0  0  0  0  0
    5.2748  -15.4309   -9.6691 C   0  0  0  0  0
    4.3915  -16.1438  -10.4568 C   0  0  0  0  0
    4.5653  -15.7740  -11.7612 N   0  0  0  0  0
    5.6017  -14.8793  -11.8618 C   0  0  0  0  0
    6.1586  -14.2772  -12.9976 C   0  0  0  0  0
    7.2300  -13.4018  -12.8081 C   0  0  0  0  0
    7.7156  -13.1332  -11.5314 C   0  0  0  0  0
    7.1413  -13.7371  -10.4047 C   0  0  0  0  0
    6.0651  -14.6353  -10.5664 C   0  0  0  0  0
    2.9506  -15.6071   -7.7345 N   0  0  0  0  0
    1.7394  -14.9536   -7.8139 C   0  0  0  0  0
    1.6034  -13.7413   -7.6534 O   0  0  0  0  0
    0.5562  -15.8757   -8.1699 C   0  0  0  0  0
   -0.3544  -16.0345   -6.9403 C   0  0  0  0  0
   -1.0472  -17.3809   -6.8716 C   0  0  0  0  0
   -0.8820  -18.1948   -5.7409 C   0  0  0  0  0
   -1.5135  -19.4372   -5.6587 C   0  0  0  0  0
   -2.3204  -19.8796   -6.7037 C   0  0  0  0  0
   -2.5023  -19.0779   -7.8273 C   0  0  0  0  0
   -1.8739  -17.8331   -7.9099 C   0  0  0  0  0
   -0.1474  -15.2503   -9.2921 N   0  0  0  0  0
    0.2480  -15.4840  -10.5938 C   0  0  0  0  0
    1.1136  -16.3067  -10.8929 O   0  0  0  0  0
   -0.4837  -14.6223  -11.6444 C   0  0  0  0  0
   -0.0159  -13.1734  -11.5908 C   0  0  0  0  0
   -0.2381  -15.1718  -12.9683 N   0  0  0  0  0
   -1.0488  -16.1584  -13.4923 C   0  0  0  0  0
   -2.1242  -16.4917  -13.0057 O   0  0  0  0  0
   -0.5048  -16.7486  -14.8064 C   0  0  0  0  0
   -0.8124  -15.7526  -15.9377 C   0  0  0  0  0
   -0.5087  -16.2851  -17.3177 C   0  0  0  0  0
   -1.4653  -17.0302  -18.0192 C   0  0  0  0  0
   -1.1795  -17.5223  -19.2936 C   0  0  0  0  0
    0.0648  -17.2808  -19.8737 C   0  0  0  0  0
    1.0244  -16.5442  -19.1822 C   0  0  0  0  0
    0.7388  -16.0465  -17.9109 C   0  0  0  0  0
    0.9579  -16.9952  -14.6536 N   0  0  0  0  0
   12.7487  -12.9223    2.9475 O   0  0  0  0  0
   15.1647  -12.3872    1.9011 H   0  0  0  0  0
   15.3604  -13.9542    1.0915 H   0  0  0  0  0
   15.2185  -13.8426    2.8680 H   0  0  0  0  0
   13.0194  -12.9601    0.9314 H   0  0  0  0  0
   13.2228  -15.4154    0.7027 H   0  0  0  0  0
   14.9855  -16.5286    1.8889 H   0  0  0  0  0
   14.6603  -17.1569    3.4690 H   0  0  0  0  0
   10.8880  -15.1146    2.4497 H   0  0  0  0  0
    8.8931  -15.5459    1.4503 H   0  0  0  0  0
    8.7839  -12.8927   -0.0845 H   0  0  0  0  0
    9.1480  -13.0443    1.6409 H   0  0  0  0  0
    7.5560  -13.5238    1.0199 H   0  0  0  0  0
    8.7358  -15.1151   -1.5011 H   0  0  0  0  0
    8.3729  -17.4584   -2.6637 H   0  0  0  0  0
    6.2146  -18.6485   -0.8388 H   0  0  0  0  0
    6.4056  -19.1211   -3.8602 H   0  0  0  0  0
    5.0475  -18.3129   -3.0343 H   0  0  0  0  0
    5.4051  -20.0218   -2.7316 H   0  0  0  0  0
    7.4204  -20.3619   -1.0068 H   0  0  0  0  0
    5.9727  -15.8813   -1.7920 H   0  0  0  0  0
    4.8843  -14.6315   -3.3640 H   0  0  0  0  0
    7.4837  -13.0961   -3.9411 H   0  0  0  0  0
    6.7449  -13.3151   -2.3615 H   0  0  0  0  0
    4.7040  -12.0610   -3.1660 H   0  0  0  0  0
    5.4949  -11.8052   -4.7229 H   0  0  0  0  0
    7.3723  -10.6028   -3.5622 H   0  0  0  0  0
    6.5307  -10.8078   -2.0232 H   0  0  0  0  0
    4.5633   -9.5240   -2.9406 H   0  0  0  0  0
    5.4225   -9.3220   -4.4738 H   0  0  0  0  0
    6.3011   -8.3264   -1.8528 H   0  0  0  0  0
    5.6667   -7.4357   -3.0611 H   0  0  0  0  0
    6.2426  -14.1107   -5.9661 H   0  0  0  0  0
    4.1038  -13.8555   -7.6252 H   0  0  0  0  0
    5.5084  -16.5880   -7.9037 H   0  0  0  0  0
    6.3276  -15.0439   -7.8635 H   0  0  0  0  0
    3.6276  -16.8664  -10.2021 H   0  0  0  0  0
    4.0214  -16.1240  -12.5376 H   0  0  0  0  0
    5.7815  -14.4888  -13.9930 H   0  0  0  0  0
    7.6922  -12.9284  -13.6716 H   0  0  0  0  0
    8.5535  -12.4517  -11.4069 H   0  0  0  0  0
    7.5392  -13.5211   -9.4184 H   0  0  0  0  0
    2.9510  -16.6131   -7.6808 H   0  0  0  0  0
    0.9470  -16.8478   -8.4938 H   0  0  0  0  0
   -1.1264  -15.2536   -6.9185 H   0  0  0  0  0
    0.2358  -15.8984   -6.0247 H   0  0  0  0  0
   -0.2571  -17.8682   -4.9118 H   0  0  0  0  0
   -1.3749  -20.0594   -4.7780 H   0  0  0  0  0
   -2.8105  -20.8485   -6.6409 H   0  0  0  0  0
   -3.1335  -19.4213   -8.6433 H   0  0  0  0  0
   -2.0369  -17.2256   -8.7976 H   0  0  0  0  0
   -0.6085  -14.3705   -9.0904 H   0  0  0  0  0
   -1.5567  -14.6702  -11.4305 H   0  0  0  0  0
    1.0418  -13.0862  -11.8637 H   0  0  0  0  0
   -0.1388  -12.7425  -10.5925 H   0  0  0  0  0
   -0.5902  -12.5611  -12.2956 H   0  0  0  0  0
    0.7340  -15.2749  -13.2579 H   0  0  0  0  0
   -1.0017  -17.7108  -14.9780 H   0  0  0  0  0
   -0.2649  -14.8123  -15.7845 H   0  0  0  0  0
   -1.8728  -15.4670  -15.8983 H   0  0  0  0  0
   -2.4424  -17.2242  -17.5818 H   0  0  0  0  0
   -1.9296  -18.0920  -19.8358 H   0  0  0  0  0
    0.2852  -17.6638  -20.8665 H   0  0  0  0  0
    1.9941  -16.3536  -19.6344 H   0  0  0  0  0
    1.4950  -15.4690  -17.3828 H   0  0  0  0  0
    1.0748  -17.7007  -13.9207 H   0  0  0  0  0
    1.2789  -17.4487  -15.5125 H   0  0  0  0  0
   13.0712  -12.0055    2.9883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  2 70  1  0  0  0
  2  3  1  0  0  0
  2 74  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 75  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 76  1  0  0  0
  6 77  1  0  0  0
  7  8  1  0  0  0
  7 78  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 79  1  0  0  0
 11 80  1  0  0  0
 11 81  1  0  0  0
 11 82  1  0  0  0
 12 13  1  0  0  0
 12 83  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 84  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 85  1  0  0  0
 17 86  1  0  0  0
 17 87  1  0  0  0
 17 88  1  0  0  0
 18 89  1  0  0  0
 19 20  1  0  0  0
 19 90  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 22 91  1  0  0  0
 23 24  1  0  0  0
 23 92  1  0  0  0
 23 93  1  0  0  0
 24 25  1  0  0  0
 24 94  1  0  0  0
 24 95  1  0  0  0
 25 26  1  0  0  0
 25 96  1  0  0  0
 25 97  1  0  0  0
 26 27  1  0  0  0
 26 98  1  0  0  0
 26 99  1  0  0  0
 27100  1  0  0  0
 27101  1  0  0  0
 28 29  1  0  0  0
 28102  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 42  1  0  0  0
 31 32  1  0  0  0
 31103  1  0  0  0
 32 33  1  0  0  0
 32104  1  0  0  0
 32105  1  0  0  0
 33 41  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34106  1  0  0  0
 35 36  1  0  0  0
 35107  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37108  1  0  0  0
 38 39  2  0  0  0
 38109  1  0  0  0
 39 40  1  0  0  0
 39110  1  0  0  0
 40 41  2  0  0  0
 40111  1  0  0  0
 42 43  1  0  0  0
 42112  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 53  1  0  0  0
 45 46  1  0  0  0
 45113  1  0  0  0
 46 47  1  0  0  0
 46114  1  0  0  0
 46115  1  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48116  1  0  0  0
 49 50  2  0  0  0
 49117  1  0  0  0
 50 51  1  0  0  0
 50118  1  0  0  0
 51 52  2  0  0  0
 51119  1  0  0  0
 52120  1  0  0  0
 53 54  1  0  0  0
 53121  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 58  1  0  0  0
 56 57  1  0  0  0
 56122  1  0  0  0
 57123  1  0  0  0
 57124  1  0  0  0
 57125  1  0  0  0
 58 59  1  0  0  0
 58126  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 69  1  0  0  0
 61 62  1  0  0  0
 61127  1  0  0  0
 62 63  1  0  0  0
 62128  1  0  0  0
 62129  1  0  0  0
 63 64  2  0  0  0
 63 68  1  0  0  0
 64 65  1  0  0  0
 64130  1  0  0  0
 65 66  2  0  0  0
 65131  1  0  0  0
 66 67  1  0  0  0
 66132  1  0  0  0
 67 68  2  0  0  0
 67133  1  0  0  0
 68134  1  0  0  0
 69135  1  0  0  0
 69136  1  0  0  0
 70137  1  0  0  0
M  END

>  <Chemical Name>
BDBM84625

>  <PubChem CID>
57339790

>  <Formula>
C49H67N11O10

>  <Molecular Weight>
970.142000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
-0.500

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C(C(=O)N)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)[C@@H](CC4=CC=CC=C4)N)O

>  <InChI Std. ID>
InChI=1S/C49H67N11O10/c1-27(54-45(66)35(51)23-31-15-7-5-8-16-31)43(64)57-38(24-32-17-9-6-10-18-32)47(68)58-39(25-33-26-53-36-20-12-11-19-34(33)36)48(69)56-37(21-13-14-22-50)46(67)60-41(30(4)62)49(70)55-28(2)44(65)59-40(29(3)61)42(52)63/h5-12,15-20,26-30,35,37-41,53,61-62H,13-14,21-25,50-51H2,1-4H3,(H2,52,63)(H,54,66)(H,55,70)(H,56,69)(H,57,64)(H,58,68)(H,59,65)(H,60,67)/t27-,28-,29+,30?,35+,37-,38-,39+,40-,41-/m0/s1

>  <InChI Key>
GVSJBZZGXKEBGH-KFMCEEOESA-N

