
 CHEMBL429161

147149  0  0  0  0  0  0  0  0999 V2000
    0.4565    4.8712   -1.3752 C   0  0  0  0  0
    1.5704    5.7804   -0.8740 C   0  0  0  0  0
    1.7025    5.8174    0.6652 C   0  0  0  0  0
    1.8536    4.4129    1.2633 C   0  0  0  0  0
    2.8299    6.7940    1.1256 C   0  0  0  0  0
    4.2161    6.3819    0.5358 C   0  0  0  0  0
    4.7353    6.8916   -0.4518 O   0  0  0  0  0
    4.7881    5.3125    1.2109 N   0  0  0  0  0
    6.2245    5.0009    1.1288 C   0  0  0  0  0
    6.9857    5.6812    2.2963 C   0  0  0  0  0
    8.2050    5.7946    2.3363 O   0  0  0  0  0
    6.1673    5.9478    3.3643 N   0  0  0  0  0
    6.5068    6.7309    4.5438 C   0  0  0  0  0
    5.8519    8.0909    4.2374 C   0  0  0  0  0
    4.6870    8.1329    3.8291 O   0  0  0  0  0
    6.5037    9.2866    4.2934 N   0  0  0  0  0
    7.0840    9.9075    5.5023 C   0  0  0  0  0
    6.1578    9.7598    6.7196 C   0  0  0  0  0
    4.7379   10.9177    6.6543 S   0  0  0  0  0
    3.1796    9.7721    7.3738 S   0  0  0  0  0
    2.3464    9.2406    5.8275 C   0  0  0  0  0
    1.5801   10.3924    5.1675 C   0  0  0  0  0
    1.4286   10.1334    3.6469 C   0  0  0  0  0
    0.5221    9.4814    3.1367 O   0  0  0  0  0
    2.4156   10.7429    2.8880 N   0  0  0  0  0
    2.4701   10.5650    1.4260 C   0  0  0  0  0
    3.2325    9.2460    1.1961 C   0  0  0  0  0
    4.4401    9.1669    1.4096 O   0  0  0  0  0
    2.4152    8.1778    0.8672 N   0  0  0  0  0
    3.2135   11.7457    0.7846 C   0  0  0  0  0
    3.2676   11.6651   -0.7217 C   0  0  0  0  0
    2.2431   12.2085   -1.5076 C   0  0  0  0  0
    2.2884   12.0945   -2.8985 C   0  0  0  0  0
    3.3495   11.4310   -3.5034 C   0  0  0  0  0
    4.3744   10.8840   -2.7412 C   0  0  0  0  0
    4.3336   11.0051   -1.3523 C   0  0  0  0  0
    3.3484   11.3293   -4.8632 O   0  0  0  0  0
    0.2613   10.5867    5.8049 N   0  0  0  0  0
    8.5621    9.4900    5.7247 C   0  0  0  0  0
    8.9826    8.3790    5.4049 O   0  0  0  0  0
    9.4250   10.3975    6.3252 N   0  0  0  0  0
    9.0707   11.1603    7.5281 C   0  0  0  0  0
   10.2759   12.0589    7.7535 C   0  0  0  0  0
   11.4328   11.1466    7.3558 C   0  0  0  0  0
   10.8981   10.3434    6.1478 C   0  0  0  0  0
   11.4355   10.8755    4.7604 C   0  0  0  0  0
   11.1395   12.3701    4.5312 C   0  0  0  0  0
   12.9703   10.6750    4.6966 C   0  0  0  0  0
   10.8418   10.0937    3.5715 C   0  0  0  0  0
    8.8640   10.2871    8.8067 C   0  0  0  0  0
    8.7108   10.7875    9.9189 O   0  0  0  0  0
    8.7077    8.9325    8.5897 N   0  0  0  0  0
    8.3593    8.0198    9.6749 C   0  0  0  0  0
    7.3543    6.9682    9.1854 C   0  0  0  0  0
    6.9572    5.9035   10.2312 C   0  0  0  0  0
    6.4056    6.5115   11.5200 C   0  0  0  0  0
    5.9202    4.9521    9.6359 C   0  0  0  0  0
    9.6609    7.3746   10.1569 C   0  0  0  0  0
   10.1504    6.3767    9.6326 O   0  0  0  0  0
   10.2626    8.0374   11.1988 N   0  0  0  0  0
   11.4010    7.4689   11.8943 C   0  0  0  0  0
   10.9391    6.4070   12.8942 C   0  0  0  0  0
   11.1655    6.4739   14.0994 O   0  0  0  0  0
   10.2845    5.3338   12.3599 N   0  0  0  0  0
    5.8999    6.0428    5.7723 C   0  0  0  0  0
    4.4484    5.5962    5.6143 C   0  0  0  0  0
    3.8140    5.5778    4.5639 O   0  0  0  0  0
    3.8665    5.1283    6.7572 N   0  0  0  0  0
    6.4427    3.4801    1.1576 C   0  0  0  0  0
    5.9320    2.7906    2.4292 C   0  0  0  0  0
    6.1046    1.2898    2.3931 C   0  0  0  0  0
    6.7475    0.6682    3.2309 O   0  0  0  0  0
    5.4397    0.6409    1.3977 N   0  0  0  0  0
    0.3251    4.9999   -2.4543 H   0  0  0  0  0
   -0.4944    5.1020   -0.8857 H   0  0  0  0  0
    0.6943    3.8176   -1.1986 H   0  0  0  0  0
    1.3752    6.7945   -1.2429 H   0  0  0  0  0
    2.5103    5.4526   -1.3323 H   0  0  0  0  0
    0.7554    6.2103    1.0627 H   0  0  0  0  0
    2.6414    3.8392    0.7652 H   0  0  0  0  0
    0.9237    3.8440    1.1600 H   0  0  0  0  0
    2.0768    4.4617    2.3341 H   0  0  0  0  0
    2.9175    6.7371    2.2181 H   0  0  0  0  0
    4.2843    4.9562    2.0144 H   0  0  0  0  0
    6.6241    5.4215    0.1996 H   0  0  0  0  0
    5.1849    6.0618    3.1330 H   0  0  0  0  0
    7.5869    6.8078    4.6180 H   0  0  0  0  0
    5.9315    9.9438    3.7740 H   0  0  0  0  0
    7.1532   10.9727    5.2378 H   0  0  0  0  0
    6.6528    9.9892    7.6554 H   0  0  0  0  0
    5.7870    8.7405    6.8066 H   0  0  0  0  0
    3.0959    8.8291    5.1626 H   0  0  0  0  0
    1.6734    8.4098    6.0690 H   0  0  0  0  0
    2.1254   11.3389    5.2672 H   0  0  0  0  0
    3.3121   10.8764    3.3424 H   0  0  0  0  0
    1.4500   10.4948    1.0308 H   0  0  0  0  0
    1.4339    8.3562    1.0584 H   0  0  0  0  0
    4.2355   11.8258    1.1795 H   0  0  0  0  0
    2.7241   12.6861    1.0729 H   0  0  0  0  0
    1.4021   12.7208   -1.0465 H   0  0  0  0  0
    1.4945   12.5141   -3.5092 H   0  0  0  0  0
    5.2038   10.3537   -3.1987 H   0  0  0  0  0
    5.1345   10.5582   -0.7635 H   0  0  0  0  0
    4.1171   10.7962   -5.1259 H   0  0  0  0  0
   -0.2319   11.3448    5.3365 H   0  0  0  0  0
    0.3998   10.8707    6.7742 H   0  0  0  0  0
    8.1553   11.7334    7.3559 H   0  0  0  0  0
   10.2249   12.9303    7.0926 H   0  0  0  0  0
   10.3785   12.4254    8.7789 H   0  0  0  0  0
   12.3462   11.7145    7.1718 H   0  0  0  0  0
   11.6485   10.4542    8.1795 H   0  0  0  0  0
   11.2083    9.2955    6.2519 H   0  0  0  0  0
   10.0658   12.5783    4.5832 H   0  0  0  0  0
   11.4874   12.6924    3.5420 H   0  0  0  0  0
   11.6504   13.0050    5.2620 H   0  0  0  0  0
   13.2366    9.6252    4.8620 H   0  0  0  0  0
   13.3683   10.9668    3.7173 H   0  0  0  0  0
   13.5014   11.2762    5.4404 H   0  0  0  0  0
    9.7712   10.2845    3.4516 H   0  0  0  0  0
   11.3187   10.3914    2.6289 H   0  0  0  0  0
   10.9977    9.0163    3.6860 H   0  0  0  0  0
    9.2059    8.5258    7.7988 H   0  0  0  0  0
    7.9071    8.5925   10.4908 H   0  0  0  0  0
    7.7599    6.4587    8.3008 H   0  0  0  0  0
    6.4487    7.4893    8.8483 H   0  0  0  0  0
    7.8385    5.3037   10.4845 H   0  0  0  0  0
    5.5679    7.1859   11.3135 H   0  0  0  0  0
    6.0485    5.7268   12.1961 H   0  0  0  0  0
    7.1758    7.0729   12.0567 H   0  0  0  0  0
    4.9894    5.4836    9.4127 H   0  0  0  0  0
    5.6833    4.1422   10.3337 H   0  0  0  0  0
    6.2946    4.4962    8.7136 H   0  0  0  0  0
    9.7973    8.8406   11.6107 H   0  0  0  0  0
   11.9051    8.2778   12.4293 H   0  0  0  0  0
   12.0946    7.0133   11.1809 H   0  0  0  0  0
   10.2590    5.1889   11.3532 H   0  0  0  0  0
   10.0294    4.5702   12.9714 H   0  0  0  0  0
    6.4741    5.1313    5.9838 H   0  0  0  0  0
    5.9701    6.6842    6.6504 H   0  0  0  0  0
    2.9327    4.7485    6.6488 H   0  0  0  0  0
    4.4338    4.6897    7.4681 H   0  0  0  0  0
    7.5132    3.2638    1.0488 H   0  0  0  0  0
    5.9500    3.0465    0.2790 H   0  0  0  0  0
    6.4753    3.1590    3.3067 H   0  0  0  0  0
    4.8680    2.9887    2.5975 H   0  0  0  0  0
    4.8681    1.1074    0.7081 H   0  0  0  0  0
    5.5200   -0.3670    1.3606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  3  1  0  0  0
  2 77  1  0  0  0
  2 78  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 79  1  0  0  0
  4 80  1  0  0  0
  4 81  1  0  0  0
  4 82  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 83  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 84  1  0  0  0
  9 69  1  0  0  0
  9 10  1  0  0  0
  9 85  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 13 65  1  0  0  0
 13 14  1  0  0  0
 13 87  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 88  1  0  0  0
 17 39  1  0  0  0
 17 18  1  0  0  0
 17 89  1  0  0  0
 18 19  1  0  0  0
 18 90  1  0  0  0
 18 91  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 92  1  0  0  0
 21 93  1  0  0  0
 22 38  1  0  0  0
 22 23  1  0  0  0
 22 94  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 95  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 96  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 97  1  0  0  0
 30 31  1  0  0  0
 30 98  1  0  0  0
 30 99  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32100  1  0  0  0
 33 34  2  0  0  0
 33101  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35102  1  0  0  0
 36103  1  0  0  0
 37104  1  0  0  0
 38105  1  0  0  0
 38106  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 45  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 50  1  0  0  0
 42107  1  0  0  0
 43 44  1  0  0  0
 43108  1  0  0  0
 43109  1  0  0  0
 44 45  1  0  0  0
 44110  1  0  0  0
 44111  1  0  0  0
 45 46  1  0  0  0
 45112  1  0  0  0
 46 49  1  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 47113  1  0  0  0
 47114  1  0  0  0
 47115  1  0  0  0
 48116  1  0  0  0
 48117  1  0  0  0
 48118  1  0  0  0
 49119  1  0  0  0
 49120  1  0  0  0
 49121  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 53  1  0  0  0
 52122  1  0  0  0
 53 58  1  0  0  0
 53 54  1  0  0  0
 53123  1  0  0  0
 54 55  1  0  0  0
 54124  1  0  0  0
 54125  1  0  0  0
 55 57  1  0  0  0
 55 56  1  0  0  0
 55126  1  0  0  0
 56127  1  0  0  0
 56128  1  0  0  0
 56129  1  0  0  0
 57130  1  0  0  0
 57131  1  0  0  0
 57132  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 61  1  0  0  0
 60133  1  0  0  0
 61 62  1  0  0  0
 61134  1  0  0  0
 61135  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64136  1  0  0  0
 64137  1  0  0  0
 65 66  1  0  0  0
 65138  1  0  0  0
 65139  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68140  1  0  0  0
 68141  1  0  0  0
 69 70  1  0  0  0
 69142  1  0  0  0
 69143  1  0  0  0
 70 71  1  0  0  0
 70144  1  0  0  0
 70145  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73146  1  0  0  0
 73147  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL429161

>  <PubChem CID>
44282365

>  <Formula>
C47H74N12O12S2

>  <Molecular Weight>
1063.301000

>  <IUPAC Name>
(2S,5R)-1-[(4R,7S,10S,13S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-5-tert-butylpyrrolidine-2-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3C(CCC3C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3[C@@H](CC[C@@H]3C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C47H74N12O12S2/c1-8-24(4)38-45(70)53-28(13-16-35(49)61)41(66)55-31(19-36(50)62)42(67)57-32(22-73-72-21-27(48)39(64)54-30(43(68)58-38)18-25-9-11-26(60)12-10-25)46(71)59-33(14-15-34(59)47(5,6)7)44(69)56-29(17-23(2)3)40(65)52-20-37(51)63/h9-12,23-24,27-34,38,60H,8,13-22,48H2,1-7H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,70)(H,54,64)(H,55,66)(H,56,69)(H,57,67)(H,58,68)/t24-,27+,28-,29-,30-,31-,32-,33-,34+,38-/m0/s1

>  <InChI Key>
BQAIZCWVMPMKDN-GEYUUAIJSA-N

