
 CHEMBL1170035

110111  0  0  0  0  0  0  0  0999 V2000
   -0.3896    4.4476    1.9509 C   0  0  0  0  0
    1.0578    3.9767    2.1256 C   0  0  0  0  0
    1.1796    3.1892    3.4312 C   0  0  0  0  0
    1.4983    3.1518    0.8962 C   0  0  0  0  0
    2.9918    2.7979    0.8520 C   0  0  0  0  0
    3.3164    1.9856   -0.4227 C   0  0  0  0  0
    3.7488    2.5221   -1.4456 O   0  0  0  0  0
    3.0947    0.6333   -0.3397 N   0  0  0  0  0
    3.4720   -0.2755   -1.4229 C   0  0  0  0  0
    3.9173   -1.6141   -0.8490 C   0  0  0  0  0
    2.2951   -0.4586   -2.4000 C   0  0  0  0  0
    1.5535   -1.4370   -2.3804 O   0  0  0  0  0
    2.1171    0.6011   -3.2601 N   0  0  0  0  0
    1.0633    0.6201   -4.2749 C   0  0  0  0  0
   -0.3260    0.8248   -3.6567 C   0  0  0  0  0
   -1.4506    0.7513   -4.6995 C   0  0  0  0  0
   -2.8383    0.9404   -4.0838 C   0  0  0  0  0
   -2.8757    2.2352   -3.4172 N   0  0  0  0  0
   -3.9766    2.8582   -3.2691 C   0  0  0  0  0
   -5.2310    2.5394   -3.6493 N   0  0  0  0  0
   -3.9817    4.0394   -2.6134 N   0  0  0  0  0
    1.4426    1.6736   -5.3202 C   0  0  0  0  0
    2.2560    1.5272   -6.2209 O   0  0  0  0  0
    0.9307    2.8986   -5.0841 O   0  0  0  0  0
    3.8292    3.9913    0.7608 N   0  0  0  0  0
    4.4775    4.5484    1.8401 C   0  0  0  0  0
    4.3586    4.1162    2.9813 O   0  0  0  0  0
    5.3870    5.7385    1.4706 C   0  0  0  0  0
    4.5768    6.8808    0.8467 C   0  0  0  0  0
    4.0809    7.6569    2.0566 C   0  0  0  0  0
    5.2115    7.5185    3.0659 C   0  0  0  0  0
    6.0187    6.3822    2.6299 N   0  0  0  0  0
    7.1582    6.0920    3.3561 C   0  0  0  0  0
    7.4252    6.7778    4.3547 O   0  0  0  0  0
    8.0782    4.8713    3.0612 C   0  0  0  0  0
    7.6189    3.6803    3.9362 C   0  0  0  0  0
    8.5306    2.4489    3.8779 C   0  0  0  0  0
    8.1449    1.3307    4.8529 C   0  0  0  0  0
    8.3564    1.6417    6.3369 C   0  0  0  0  0
    9.7471    1.9262    6.6720 N   0  0  0  0  0
    8.2420    4.5388    1.6463 N   0  0  0  0  0
    9.4014    3.9485    1.1717 C   0  0  0  0  0
   10.3757    3.6905    1.8699 O   0  0  0  0  0
    9.2891    3.5023   -0.3022 C   0  0  0  0  0
   10.6563    3.6702   -0.9836 C   0  0  0  0  0
   10.6448    3.3714   -2.4639 C   0  0  0  0  0
   10.9737    2.0889   -2.9237 C   0  0  0  0  0
   10.9759    1.8035   -4.2890 C   0  0  0  0  0
   10.6450    2.7961   -5.2081 C   0  0  0  0  0
   10.3054    4.0725   -4.7620 C   0  0  0  0  0
   10.3024    4.3602   -3.3956 C   0  0  0  0  0
    8.8176    2.0963   -0.2976 N   0  0  0  0  0
   -0.4959    5.0528    1.0446 H   0  0  0  0  0
   -0.7006    5.0664    2.8002 H   0  0  0  0  0
   -1.0784    3.5997    1.8789 H   0  0  0  0  0
    1.6796    4.8761    2.2025 H   0  0  0  0  0
    0.5821    2.2725    3.3990 H   0  0  0  0  0
    0.8300    3.7905    4.2780 H   0  0  0  0  0
    2.2140    2.9078    3.6417 H   0  0  0  0  0
    1.2479    3.7170   -0.0125 H   0  0  0  0  0
    0.9045    2.2296    0.8485 H   0  0  0  0  0
    3.2909    2.2084    1.7250 H   0  0  0  0  0
    2.4968    0.2698    0.3936 H   0  0  0  0  0
    4.3107    0.1590   -1.9808 H   0  0  0  0  0
    3.1212   -2.0853   -0.2621 H   0  0  0  0  0
    4.7826   -1.4834   -0.1905 H   0  0  0  0  0
    4.1980   -2.3061   -1.6502 H   0  0  0  0  0
    2.6918    1.4322   -3.1277 H   0  0  0  0  0
    1.0724   -0.3524   -4.7845 H   0  0  0  0  0
   -0.3532    1.7843   -3.1267 H   0  0  0  0  0
   -0.5105    0.0546   -2.8975 H   0  0  0  0  0
   -1.4183   -0.2206   -5.2064 H   0  0  0  0  0
   -1.3025    1.5173   -5.4691 H   0  0  0  0  0
   -3.0373    0.1431   -3.3587 H   0  0  0  0  0
   -3.5749    0.8610   -4.8900 H   0  0  0  0  0
   -5.2919    1.7970   -4.3331 H   0  0  0  0  0
   -5.7553    3.3526   -3.9514 H   0  0  0  0  0
   -3.0750    4.1912   -2.1836 H   0  0  0  0  0
   -4.7201    4.0894   -1.9223 H   0  0  0  0  0
    1.3095    3.4612   -5.7906 H   0  0  0  0  0
    4.0626    4.2855   -0.1841 H   0  0  0  0  0
    6.1081    5.3751    0.7444 H   0  0  0  0  0
    3.7530    6.5629    0.2019 H   0  0  0  0  0
    5.2419    7.5203    0.2523 H   0  0  0  0  0
    3.8622    8.7030    1.8211 H   0  0  0  0  0
    3.1635    7.2026    2.4476 H   0  0  0  0  0
    5.8407    8.4147    3.0905 H   0  0  0  0  0
    4.8254    7.3320    4.0743 H   0  0  0  0  0
    9.0721    5.1839    3.4108 H   0  0  0  0  0
    6.6085    3.3745    3.6523 H   0  0  0  0  0
    7.5535    4.0297    4.9740 H   0  0  0  0  0
    9.5712    2.7411    4.0489 H   0  0  0  0  0
    8.4765    2.0211    2.8705 H   0  0  0  0  0
    8.7321    0.4389    4.5959 H   0  0  0  0  0
    7.0939    1.0603    4.6942 H   0  0  0  0  0
    8.0377    0.7731    6.9241 H   0  0  0  0  0
    7.7283    2.4799    6.6528 H   0  0  0  0  0
   10.3477    1.1866    6.3095 H   0  0  0  0  0
   10.0480    2.7809    6.2043 H   0  0  0  0  0
    7.8934    5.2272    0.9991 H   0  0  0  0  0
    8.5365    4.1131   -0.8145 H   0  0  0  0  0
   11.4144    3.0446   -0.4933 H   0  0  0  0  0
   11.0064    4.7018   -0.8395 H   0  0  0  0  0
   11.2254    1.3022   -2.2160 H   0  0  0  0  0
   11.2348    0.8056   -4.6323 H   0  0  0  0  0
   10.6498    2.5734   -6.2715 H   0  0  0  0  0
   10.0451    4.8447   -5.4809 H   0  0  0  0  0
   10.0387    5.3618   -3.0664 H   0  0  0  0  0
    7.9856    2.0274    0.2887 H   0  0  0  0  0
    9.5259    1.5282    0.1719 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 56  1  0  0  0
  3 57  1  0  0  0
  3 58  1  0  0  0
  3 59  1  0  0  0
  4  5  1  0  0  0
  4 60  1  0  0  0
  4 61  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 62  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 63  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 64  1  0  0  0
 10 65  1  0  0  0
 10 66  1  0  0  0
 10 67  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 68  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 69  1  0  0  0
 15 16  1  0  0  0
 15 70  1  0  0  0
 15 71  1  0  0  0
 16 17  1  0  0  0
 16 72  1  0  0  0
 16 73  1  0  0  0
 17 18  1  0  0  0
 17 74  1  0  0  0
 17 75  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 76  1  0  0  0
 20 77  1  0  0  0
 21 78  1  0  0  0
 21 79  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 80  1  0  0  0
 25 26  1  0  0  0
 25 81  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 82  1  0  0  0
 29 30  1  0  0  0
 29 83  1  0  0  0
 29 84  1  0  0  0
 30 31  1  0  0  0
 30 85  1  0  0  0
 30 86  1  0  0  0
 31 32  1  0  0  0
 31 87  1  0  0  0
 31 88  1  0  0  0
 32 33  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 41  1  0  0  0
 35 36  1  0  0  0
 35 89  1  0  0  0
 36 37  1  0  0  0
 36 90  1  0  0  0
 36 91  1  0  0  0
 37 38  1  0  0  0
 37 92  1  0  0  0
 37 93  1  0  0  0
 38 39  1  0  0  0
 38 94  1  0  0  0
 38 95  1  0  0  0
 39 40  1  0  0  0
 39 96  1  0  0  0
 39 97  1  0  0  0
 40 98  1  0  0  0
 40 99  1  0  0  0
 41 42  1  0  0  0
 41100  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 52  1  0  0  0
 44 45  1  0  0  0
 44101  1  0  0  0
 45 46  1  0  0  0
 45102  1  0  0  0
 45103  1  0  0  0
 46 47  2  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47104  1  0  0  0
 48 49  2  0  0  0
 48105  1  0  0  0
 49 50  1  0  0  0
 49106  1  0  0  0
 50 51  2  0  0  0
 50107  1  0  0  0
 51108  1  0  0  0
 52109  1  0  0  0
 52110  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1170035

>  <PubChem CID>
49799085

>  <Formula>
C35H58N10O7

>  <Molecular Weight>
730.912000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-4.000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C35H58N10O7/c1-21(2)19-27(31(48)41-22(3)29(46)43-26(34(51)52)14-9-17-40-35(38)39)44-32(49)28-15-10-18-45(28)33(50)25(13-7-8-16-36)42-30(47)24(37)20-23-11-5-4-6-12-23/h4-6,11-12,21-22,24-28H,7-10,13-20,36-37H2,1-3H3,(H,41,48)(H,42,47)(H,43,46)(H,44,49)(H,51,52)(H4,38,39,40)/t22-,24-,25-,26-,27-,28-/m0/s1

>  <InChI Key>
ILRXQEJJULBHDR-LSXSSXCESA-N

