
 CHEMBL1793833

108109  0  0  0  0  0  0  0  0999 V2000
    9.2281    1.9695    5.6014 C   0  0  0  0  0
    9.3521    2.5418    4.1944 C   0  0  0  0  0
    8.0072    2.6480    3.4315 C   0  0  0  0  0
    7.0590    3.6177    4.1563 C   0  0  0  0  0
    8.2279    3.1017    1.9573 C   0  0  0  0  0
    9.2213    2.1968    1.1903 C   0  0  0  0  0
   10.4270    2.4931    1.1863 O   0  0  0  0  0
    8.9446    1.0086    0.6049 N   0  0  0  0  0
    7.7648    0.1800    0.3052 C   0  0  0  0  0
    6.9428   -0.2882    1.5130 C   0  0  0  0  0
    5.8297   -1.3147    1.1810 C   0  0  0  0  0
    6.3496   -2.5768    0.4905 C   0  0  0  0  0
    5.0786   -1.7019    2.4579 C   0  0  0  0  0
    6.9101    0.7779   -0.8074 C   0  0  0  0  0
    5.8932    1.4349   -0.6628 O   0  0  0  0  0
    7.3928    0.5300   -2.0415 O   0  0  0  0  0
    6.9758    3.2632    1.2163 N   0  0  0  0  0
    6.2774    4.3866    0.8985 C   0  0  0  0  0
    5.0791    4.2370    0.6481 O   0  0  0  0  0
    6.9020    5.6230    0.9184 N   0  0  0  0  0
    5.9973    6.7905    0.9087 C   0  0  0  0  0
    5.4543    7.1589    2.2748 C   0  0  0  0  0
    6.0115    8.2189    3.0064 C   0  0  0  0  0
    5.4736    8.5935    4.2415 C   0  0  0  0  0
    4.3798    7.9026    4.7518 C   0  0  0  0  0
    3.8201    6.8439    4.0507 C   0  0  0  0  0
    4.3534    6.4757    2.8151 C   0  0  0  0  0
    3.8156    8.2429    5.9451 O   0  0  0  0  0
    8.1602    5.8416    0.2578 C   0  0  0  0  0
    8.5782    5.0209   -0.7932 C   0  0  0  0  0
    9.7584    5.3020   -1.4731 C   0  0  0  0  0
   10.5322    6.4074   -1.1126 C   0  0  0  0  0
   10.1729    7.2275   -0.0415 C   0  0  0  0  0
    8.9690    6.9343    0.6212 C   0  0  0  0  0
   10.8666    8.3825    0.3232 N   0  0  0  0  0
   12.1415    8.7486   -0.2969 C   0  0  0  0  0
   11.9322    9.5725   -1.5937 C   0  0  0  0  0
   11.3692   10.9743   -1.2705 C   0  0  0  0  0
   11.0097   11.7766   -2.5294 C   0  0  0  0  0
   10.4477   13.1541   -2.1654 C   0  0  0  0  0
   10.0654   13.9494   -3.4131 C   0  0  0  0  0
    9.5386   15.2559   -3.0354 N   0  0  0  0  0
   13.1895    9.7101   -2.3284 N   0  0  0  0  0
   13.6154    8.9379   -3.3668 C   0  0  0  0  0
   14.5836    9.2801   -4.0296 O   0  0  0  0  0
   12.8610    7.8327   -3.5634 O   0  0  0  0  0
   12.9993    7.0368   -4.7724 C   0  0  0  0  0
   14.4475    6.6926   -5.1465 C   0  0  0  0  0
   12.2628    5.7216   -4.4793 C   0  0  0  0  0
   12.2846    7.7648   -5.9151 C   0  0  0  0  0
   10.2241    1.8174    6.0307 H   0  0  0  0  0
    8.7168    1.0018    5.5871 H   0  0  0  0  0
    8.6858    2.6429    6.2705 H   0  0  0  0  0
   10.0374    1.8840    3.6495 H   0  0  0  0  0
    9.8317    3.5268    4.2479 H   0  0  0  0  0
    7.5428    1.6585    3.4443 H   0  0  0  0  0
    7.4727    4.6320    4.1762 H   0  0  0  0  0
    6.8748    3.3071    5.1887 H   0  0  0  0  0
    6.0800    3.6576    3.6696 H   0  0  0  0  0
    8.7112    4.0818    2.0127 H   0  0  0  0  0
    9.7967    0.6538    0.1888 H   0  0  0  0  0
    8.2108   -0.7258   -0.1250 H   0  0  0  0  0
    6.4590    0.5673    1.9893 H   0  0  0  0  0
    7.6223   -0.7197    2.2598 H   0  0  0  0  0
    5.1016   -0.8425    0.5103 H   0  0  0  0  0
    7.1290   -3.0638    1.0852 H   0  0  0  0  0
    6.7596   -2.3530   -0.4989 H   0  0  0  0  0
    5.5381   -3.2976    0.3404 H   0  0  0  0  0
    5.7390   -2.2081    3.1699 H   0  0  0  0  0
    4.2471   -2.3774    2.2285 H   0  0  0  0  0
    4.6607   -0.8167    2.9486 H   0  0  0  0  0
    6.7518    0.9744   -2.6370 H   0  0  0  0  0
    6.3678    2.4601    1.1148 H   0  0  0  0  0
    5.1538    6.5916    0.2338 H   0  0  0  0  0
    6.4892    7.6698    0.4736 H   0  0  0  0  0
    6.8554    8.7770    2.6089 H   0  0  0  0  0
    5.9129    9.4263    4.7812 H   0  0  0  0  0
    2.9639    6.3117    4.4546 H   0  0  0  0  0
    3.8890    5.6570    2.2685 H   0  0  0  0  0
    4.2860    9.0141    6.3003 H   0  0  0  0  0
    7.9760    4.1810   -1.1276 H   0  0  0  0  0
   10.0721    4.6686   -2.2985 H   0  0  0  0  0
   11.4324    6.5959   -1.6867 H   0  0  0  0  0
    8.6617    7.5722    1.4444 H   0  0  0  0  0
   10.8472    8.5342    1.3312 H   0  0  0  0  0
   12.7679    7.8665   -0.4735 H   0  0  0  0  0
   12.7055    9.3610    0.4188 H   0  0  0  0  0
   11.2150    9.0566   -2.2424 H   0  0  0  0  0
   12.1030   11.5404   -0.6820 H   0  0  0  0  0
   10.4695   10.8764   -0.6513 H   0  0  0  0  0
   10.2703   11.2207   -3.1182 H   0  0  0  0  0
   11.8958   11.9071   -3.1618 H   0  0  0  0  0
   11.1964   13.7112   -1.5875 H   0  0  0  0  0
    9.5688   13.0307   -1.5202 H   0  0  0  0  0
    9.3102   13.4073   -3.9927 H   0  0  0  0  0
   10.9418   14.0902   -4.0548 H   0  0  0  0  0
    8.7016   15.1375   -2.4657 H   0  0  0  0  0
    9.2430   15.7558   -3.8733 H   0  0  0  0  0
   13.7765   10.5159   -2.1607 H   0  0  0  0  0
   14.9771    7.5501   -5.5727 H   0  0  0  0  0
   14.4834    5.9034   -5.9065 H   0  0  0  0  0
   15.0128    6.3589   -4.2702 H   0  0  0  0  0
   11.2146    5.9092   -4.2246 H   0  0  0  0  0
   12.7102    5.2116   -3.6180 H   0  0  0  0  0
   12.2890    5.0392   -5.3356 H   0  0  0  0  0
   11.2468    7.9890   -5.6410 H   0  0  0  0  0
   12.2788    7.1679   -6.8330 H   0  0  0  0  0
   12.7617    8.7261   -6.1323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  2 55  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 56  1  0  0  0
  4 57  1  0  0  0
  4 58  1  0  0  0
  4 59  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 60  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
 10 11  1  0  0  0
 10 63  1  0  0  0
 10 64  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 65  1  0  0  0
 12 66  1  0  0  0
 12 67  1  0  0  0
 12 68  1  0  0  0
 13 69  1  0  0  0
 13 70  1  0  0  0
 13 71  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 72  1  0  0  0
 17 18  1  0  0  0
 17 73  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 74  1  0  0  0
 21 75  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 76  1  0  0  0
 24 25  2  0  0  0
 24 77  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 78  1  0  0  0
 27 79  1  0  0  0
 28 80  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 81  1  0  0  0
 31 32  2  0  0  0
 31 82  1  0  0  0
 32 33  1  0  0  0
 32 83  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 84  1  0  0  0
 35 36  1  0  0  0
 35 85  1  0  0  0
 36 37  1  0  0  0
 36 86  1  0  0  0
 36 87  1  0  0  0
 37 43  1  0  0  0
 37 38  1  0  0  0
 37 88  1  0  0  0
 38 39  1  0  0  0
 38 89  1  0  0  0
 38 90  1  0  0  0
 39 40  1  0  0  0
 39 91  1  0  0  0
 39 92  1  0  0  0
 40 41  1  0  0  0
 40 93  1  0  0  0
 40 94  1  0  0  0
 41 42  1  0  0  0
 41 95  1  0  0  0
 41 96  1  0  0  0
 42 97  1  0  0  0
 42 98  1  0  0  0
 43 44  1  0  0  0
 43 99  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 47 50  1  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 48100  1  0  0  0
 48101  1  0  0  0
 48102  1  0  0  0
 49103  1  0  0  0
 49104  1  0  0  0
 49105  1  0  0  0
 50106  1  0  0  0
 50107  1  0  0  0
 50108  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1793833

>  <PubChem CID>
56675174

>  <Formula>
C37H58N6O7

>  <Molecular Weight>
698.906000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[[3-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]phenyl]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)N(CC1=CC=C(C=C1)O)C2=CC=CC(=C2)NCC(CCCCN)NC(=O)OC(C)(C)C

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

>  <InChI Std. ID>
InChI=1S/C37H58N6O7/c1-8-25(4)32(33(45)41-31(34(46)47)20-24(2)3)42-35(48)43(23-26-15-17-30(44)18-16-26)29-14-11-13-27(21-29)39-22-28(12-9-10-19-38)40-36(49)50-37(5,6)7/h11,13-18,21,24-25,28,31-32,39,44H,8-10,12,19-20,22-23,38H2,1-7H3,(H,40,49)(H,41,45)(H,42,48)(H,46,47)/t25-,28-,31-,32-/m0/s1

>  <InChI Key>
VTCHWKPDSGSTEU-DXUTUMGHSA-N

