
 d[Cha4]AVP

147151  0  0  0  0  0  0  0  0999 V2000
   -0.6165   -8.1127    3.3461 C   0  0  0  0  0
   -0.2871   -8.1231    4.8351 C   0  0  0  0  0
    1.1935   -7.8405    5.0974 C   0  0  0  0  0
    1.6997   -6.5488    4.4284 C   0  0  0  0  0
    1.3599   -6.6045    2.9242 C   0  0  0  0  0
   -0.1265   -6.8412    2.6618 C   0  0  0  0  0
    1.1363   -5.2579    5.0639 C   0  0  0  0  0
    1.9218   -4.6952    6.2667 C   0  0  0  0  0
    1.2578   -3.3720    6.7178 C   0  0  0  0  0
    1.3102   -2.3633    6.0067 O   0  0  0  0  0
    0.5646   -3.2589    7.8898 N   0  0  0  0  0
   -0.6664   -3.9525    8.2921 C   0  0  0  0  0
   -1.8816   -3.2954    7.6116 C   0  0  0  0  0
   -2.2679   -3.6178    6.4894 O   0  0  0  0  0
   -2.5164   -2.3689    8.3999 N   0  0  0  0  0
   -3.7753   -1.7372    8.0012 C   0  0  0  0  0
   -4.6765   -1.4662    9.2185 C   0  0  0  0  0
   -5.0701   -2.9710   10.2048 S   0  0  0  0  0
   -4.0800   -2.6374   11.9874 S   0  0  0  0  0
   -2.5812   -3.6796   11.8641 C   0  0  0  0  0
   -2.7119   -4.9216   12.7339 C   0  0  0  0  0
   -1.6237   -5.9714   12.5728 C   0  0  0  0  0
   -1.8174   -7.1377   12.9202 O   0  0  0  0  0
   -0.3940   -5.5619   12.1160 N   0  0  0  0  0
    0.6896   -6.5317   11.9295 C   0  0  0  0  0
    1.6763   -5.9354   10.9049 C   0  0  0  0  0
    1.8857   -4.7257   10.8413 O   0  0  0  0  0
    2.2803   -6.8528   10.0602 N   0  0  0  0  0
    3.4962   -6.4781    9.3055 C   0  0  0  0  0
    3.2455   -5.3866    8.2299 C   0  0  0  0  0
    4.0300   -4.4569    8.0592 O   0  0  0  0  0
    2.1928   -5.6259    7.3593 N   0  0  0  0  0
    4.0719   -7.7402    8.6275 C   0  0  0  0  0
    5.4061   -7.5455    7.9511 C   0  0  0  0  0
    6.5974   -7.6435    8.6806 C   0  0  0  0  0
    7.8284   -7.4473    8.0511 C   0  0  0  0  0
    7.8801   -7.1454    6.6916 C   0  0  0  0  0
    6.7015   -7.0432    5.9573 C   0  0  0  0  0
    5.4713   -7.2462    6.5829 C   0  0  0  0  0
    1.4086   -6.8099   13.2593 C   0  0  0  0  0
    2.1618   -8.1188   13.2796 C   0  0  0  0  0
    3.5614   -8.1438   13.2204 C   0  0  0  0  0
    4.2453   -9.3587   13.2866 C   0  0  0  0  0
    3.5343  -10.5462   13.4150 C   0  0  0  0  0
    2.1449  -10.5433   13.4657 C   0  0  0  0  0
    1.4598   -9.3288   13.3962 C   0  0  0  0  0
    4.2454  -11.7062   13.5000 O   0  0  0  0  0
   -3.3837   -0.3796    7.4021 C   0  0  0  0  0
   -2.7207    0.4089    8.0891 O   0  0  0  0  0
   -3.7381   -0.0673    6.1106 N   0  0  0  0  0
   -3.3730    1.2357    5.5798 C   0  0  0  0  0
   -3.9578    1.2597    4.1841 C   0  0  0  0  0
   -3.8855   -0.2059    3.7838 C   0  0  0  0  0
   -4.2920   -0.9505    5.0504 C   0  0  0  0  0
   -5.8098   -1.1732    5.3000 C   0  0  0  0  0
   -6.3213   -0.8700    6.3872 O   0  0  0  0  0
   -6.6178   -1.9070    4.4821 N   0  0  0  0  0
   -6.8393   -1.8281    3.0238 C   0  0  0  0  0
   -7.2622   -0.4062    2.6069 C   0  0  0  0  0
   -8.1078   -0.3824    1.3310 C   0  0  0  0  0
   -8.5176    1.0486    0.9799 C   0  0  0  0  0
   -9.2762    1.0574   -0.2651 N   0  0  0  0  0
  -10.5456    0.9288   -0.2544 C   0  0  0  0  0
  -11.4066    0.7593    0.7722 N   0  0  0  0  0
  -11.2234    0.9338   -1.4226 N   0  0  0  0  0
   -5.7322   -2.4673    2.1525 C   0  0  0  0  0
   -5.2196   -1.8882    1.1935 O   0  0  0  0  0
   -5.3355   -3.7562    2.3831 N   0  0  0  0  0
   -6.0830   -4.7836    3.0876 C   0  0  0  0  0
   -7.1212   -5.3920    2.1473 C   0  0  0  0  0
   -8.2274   -4.8921    1.9595 O   0  0  0  0  0
   -6.7125   -6.4779    1.4306 N   0  0  0  0  0
   -0.7670   -5.4643    8.1547 C   0  0  0  0  0
   -2.1346   -5.9797    8.5355 C   0  0  0  0  0
   -2.4506   -6.2331    9.6894 O   0  0  0  0  0
   -3.0164   -6.1370    7.5093 N   0  0  0  0  0
   -0.1516   -8.9832    2.8672 H   0  0  0  0  0
   -1.6988   -8.2142    3.2064 H   0  0  0  0  0
   -0.5520   -9.0988    5.2589 H   0  0  0  0  0
   -0.9103   -7.3845    5.3502 H   0  0  0  0  0
    1.3721   -7.8299    6.1745 H   0  0  0  0  0
    1.7788   -8.6836    4.7065 H   0  0  0  0  0
    2.7929   -6.5189    4.5111 H   0  0  0  0  0
    1.9351   -7.4164    2.4603 H   0  0  0  0  0
    1.6786   -5.6806    2.4272 H   0  0  0  0  0
   -0.7115   -5.9834    3.0141 H   0  0  0  0  0
   -0.2999   -6.9179    1.5823 H   0  0  0  0  0
    0.0771   -5.3728    5.3004 H   0  0  0  0  0
    1.1495   -4.4684    4.2983 H   0  0  0  0  0
    2.9081   -4.3937    5.8854 H   0  0  0  0  0
    0.4683   -2.2600    8.0430 H   0  0  0  0  0
   -0.7354   -3.7293    9.3635 H   0  0  0  0  0
   -1.9835   -1.8767    9.1102 H   0  0  0  0  0
   -4.2871   -2.3786    7.2817 H   0  0  0  0  0
   -4.2342   -0.7133    9.8808 H   0  0  0  0  0
   -5.6312   -1.0489    8.8820 H   0  0  0  0  0
   -1.7387   -3.0706   12.2089 H   0  0  0  0  0
   -2.3892   -3.9356   10.8233 H   0  0  0  0  0
   -3.6557   -5.4309   12.4986 H   0  0  0  0  0
   -2.7350   -4.6424   13.7942 H   0  0  0  0  0
   -0.1562   -4.5855   11.9950 H   0  0  0  0  0
    0.2494   -7.4443   11.5097 H   0  0  0  0  0
    2.2503   -7.8107   10.3972 H   0  0  0  0  0
    4.2077   -6.0682   10.0333 H   0  0  0  0  0
    1.5366   -6.3455    7.6135 H   0  0  0  0  0
    3.3544   -8.1410    7.8984 H   0  0  0  0  0
    4.1830   -8.5376    9.3757 H   0  0  0  0  0
    6.5789   -7.8727    9.7433 H   0  0  0  0  0
    8.7492   -7.5231    8.6233 H   0  0  0  0  0
    8.8383   -6.9820    6.2054 H   0  0  0  0  0
    6.7387   -6.7959    4.8997 H   0  0  0  0  0
    4.5631   -7.1524    5.9938 H   0  0  0  0  0
    0.6887   -6.8359   14.0886 H   0  0  0  0  0
    2.0919   -5.9850   13.5019 H   0  0  0  0  0
    4.1318   -7.2197   13.1508 H   0  0  0  0  0
    5.3315   -9.3786   13.2631 H   0  0  0  0  0
    1.5816  -11.4652   13.5721 H   0  0  0  0  0
    0.3710   -9.3269   13.4594 H   0  0  0  0  0
    3.6315  -12.4324   13.6993 H   0  0  0  0  0
   -2.2794    1.3026    5.5558 H   0  0  0  0  0
   -3.7637    2.0351    6.2170 H   0  0  0  0  0
   -5.0024    1.5916    4.2120 H   0  0  0  0  0
   -3.4050    1.9163    3.5071 H   0  0  0  0  0
   -4.4804   -0.4010    2.9056 H   0  0  0  0  0
   -2.8466   -0.4573    3.5318 H   0  0  0  0  0
   -3.8082   -1.9305    5.1013 H   0  0  0  0  0
   -7.5019   -2.0108    4.9701 H   0  0  0  0  0
   -7.7181   -2.4670    2.8682 H   0  0  0  0  0
   -6.3943    0.2430    2.4688 H   0  0  0  0  0
   -7.8553    0.0432    3.4149 H   0  0  0  0  0
   -7.5486   -0.8162    0.4929 H   0  0  0  0  0
   -9.0020   -1.0002    1.4667 H   0  0  0  0  0
   -9.0623    1.5189    1.8059 H   0  0  0  0  0
   -7.6209    1.6596    0.8294 H   0  0  0  0  0
  -11.0290    0.9747    1.6845 H   0  0  0  0  0
  -12.2843    1.2418    0.6180 H   0  0  0  0  0
  -10.5626    0.9068   -2.1937 H   0  0  0  0  0
  -11.8749    0.1621   -1.4894 H   0  0  0  0  0
   -4.6785   -4.0663    1.6766 H   0  0  0  0  0
   -6.5906   -4.3909    3.9697 H   0  0  0  0  0
   -5.3723   -5.5513    3.4080 H   0  0  0  0  0
   -5.7594   -6.8093    1.4119 H   0  0  0  0  0
   -7.3558   -6.8388    0.7326 H   0  0  0  0  0
   -0.0541   -5.9597    8.8140 H   0  0  0  0  0
   -0.5649   -5.8035    7.1430 H   0  0  0  0  0
   -2.9225   -5.5534    6.6811 H   0  0  0  0  0
   -3.9651   -6.3676    7.7860 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  2  3  1  0  0  0
  2 79  1  0  0  0
  2 80  1  0  0  0
  3  4  1  0  0  0
  3 81  1  0  0  0
  3 82  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 83  1  0  0  0
  5  6  1  0  0  0
  5 84  1  0  0  0
  5 85  1  0  0  0
  6 86  1  0  0  0
  6 87  1  0  0  0
  7  8  1  0  0  0
  7 88  1  0  0  0
  7 89  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 90  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 91  1  0  0  0
 12 73  1  0  0  0
 12 13  1  0  0  0
 12 92  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 93  1  0  0  0
 16 48  1  0  0  0
 16 17  1  0  0  0
 16 94  1  0  0  0
 17 18  1  0  0  0
 17 95  1  0  0  0
 17 96  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 97  1  0  0  0
 20 98  1  0  0  0
 21 22  1  0  0  0
 21 99  1  0  0  0
 21100  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24101  1  0  0  0
 25 40  1  0  0  0
 25 26  1  0  0  0
 25102  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28103  1  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29104  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32105  1  0  0  0
 33 34  1  0  0  0
 33106  1  0  0  0
 33107  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35108  1  0  0  0
 36 37  2  0  0  0
 36109  1  0  0  0
 37 38  1  0  0  0
 37110  1  0  0  0
 38 39  2  0  0  0
 38111  1  0  0  0
 39112  1  0  0  0
 40 41  1  0  0  0
 40113  1  0  0  0
 40114  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42115  1  0  0  0
 43 44  2  0  0  0
 43116  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 45 46  2  0  0  0
 45117  1  0  0  0
 46118  1  0  0  0
 47119  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 54  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51120  1  0  0  0
 51121  1  0  0  0
 52 53  1  0  0  0
 52122  1  0  0  0
 52123  1  0  0  0
 53 54  1  0  0  0
 53124  1  0  0  0
 53125  1  0  0  0
 54 55  1  0  0  0
 54126  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57127  1  0  0  0
 58 66  1  0  0  0
 58 59  1  0  0  0
 58128  1  0  0  0
 59 60  1  0  0  0
 59129  1  0  0  0
 59130  1  0  0  0
 60 61  1  0  0  0
 60131  1  0  0  0
 60132  1  0  0  0
 61 62  1  0  0  0
 61133  1  0  0  0
 61134  1  0  0  0
 62 63  2  0  0  0
 63 65  1  0  0  0
 63 64  1  0  0  0
 64135  1  0  0  0
 64136  1  0  0  0
 65137  1  0  0  0
 65138  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 69  1  0  0  0
 68139  1  0  0  0
 69 70  1  0  0  0
 69140  1  0  0  0
 69141  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72142  1  0  0  0
 72143  1  0  0  0
 73 74  1  0  0  0
 73144  1  0  0  0
 73145  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76146  1  0  0  0
 76147  1  0  0  0
M  END

>  <Chemical Name>
d[Cha4]AVP

>  <PubChem CID>
44419028

>  <Formula>
C50H71N13O11S2

>  <Molecular Weight>
1094.318000

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

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1CCC(CC1)CC2C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
C1CCC(CC1)C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C50H71N13O11S2/c51-40(65)26-37-47(72)62-38(49(74)63-21-8-14-39(63)48(73)58-33(13-7-20-55-50(53)54)43(68)56-27-41(52)66)28-76-75-22-19-42(67)57-34(25-31-15-17-32(64)18-16-31)44(69)59-35(23-29-9-3-1-4-10-29)45(70)60-36(46(71)61-37)24-30-11-5-2-6-12-30/h1,3-4,9-10,15-18,30,33-39,64H,2,5-8,11-14,19-28H2,(H2,51,65)(H2,52,66)(H,56,68)(H,57,67)(H,58,73)(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
ZKYCVZNKBXGNEK-ZTYVOHGWSA-N

