
 d[Arg4,Orn8]VP

139142  0  0  0  0  0  0  0  0999 V2000
    9.0152   -4.5752   -4.3956 C   0  0  0  0  0
    7.6642   -4.6228   -5.1052 C   0  0  0  0  0
    6.7447   -3.8745   -4.1449 C   0  0  0  0  0
    7.2738   -4.2146   -2.8254 N   0  0  0  0  0
    8.6522   -4.6752   -2.9183 C   0  0  0  0  0
    6.4904   -4.0255   -1.7139 C   0  0  0  0  0
    5.3354   -3.5961   -1.8448 O   0  0  0  0  0
    7.0683   -4.1817   -0.2884 C   0  0  0  0  0
    7.5515   -2.7967    0.1695 C   0  0  0  0  0
    7.3428   -2.6009    1.9808 S   0  0  0  0  0
    8.2352   -0.7788    2.3203 S   0  0  0  0  0
    9.9622   -1.2921    2.5404 C   0  0  0  0  0
   10.8634   -0.0881    2.7638 C   0  0  0  0  0
   12.2568   -0.6198    2.9869 C   0  0  0  0  0
   12.6302   -1.0321    4.0788 O   0  0  0  0  0
   13.0215   -0.7112    1.8460 N   0  0  0  0  0
   14.3714   -1.2827    1.9044 C   0  0  0  0  0
   14.7626   -1.9388    0.5610 C   0  0  0  0  0
   15.9211   -2.2063    0.2525 O   0  0  0  0  0
   13.6858   -2.3812   -0.1844 N   0  0  0  0  0
   13.8321   -3.0390   -1.4830 C   0  0  0  0  0
   13.1993   -4.4426   -1.4262 C   0  0  0  0  0
   12.2785   -4.8016   -2.1576 O   0  0  0  0  0
   13.7951   -5.3099   -0.5235 N   0  0  0  0  0
   13.6657   -6.7561   -0.7435 C   0  0  0  0  0
   12.3107   -7.3921   -0.3350 C   0  0  0  0  0
   12.0508   -8.5737   -0.5588 O   0  0  0  0  0
   11.4054   -6.5405    0.2551 N   0  0  0  0  0
    9.9635   -6.7656    0.1006 C   0  0  0  0  0
    9.2851   -5.3711    0.2411 C   0  0  0  0  0
    9.9237   -4.3872    0.6142 O   0  0  0  0  0
    7.9668   -5.3356   -0.1428 N   0  0  0  0  0
    9.4158   -7.7892    1.0953 C   0  0  0  0  0
    8.0473   -8.2826    0.6860 C   0  0  0  0  0
    7.4715   -7.9479   -0.3490 O   0  0  0  0  0
    7.4420   -9.1157    1.5733 N   0  0  0  0  0
   14.8564   -7.5409   -0.1802 C   0  0  0  0  0
   15.0426   -7.4166    1.3319 C   0  0  0  0  0
   16.2615   -8.2204    1.7860 C   0  0  0  0  0
   16.4675   -8.0387    3.2168 N   0  0  0  0  0
   15.8765   -8.8045    4.0509 C   0  0  0  0  0
   15.0133   -9.8232    3.8507 N   0  0  0  0  0
   16.0726   -8.6241    5.3742 N   0  0  0  0  0
   13.2002   -2.2354   -2.6296 C   0  0  0  0  0
   13.8941   -0.9236   -2.9038 C   0  0  0  0  0
   15.1001   -0.8903   -3.6188 C   0  0  0  0  0
   15.7295    0.3260   -3.8849 C   0  0  0  0  0
   15.1622    1.5166   -3.4361 C   0  0  0  0  0
   13.9694    1.4925   -2.7157 C   0  0  0  0  0
   13.3365    0.2783   -2.4514 C   0  0  0  0  0
   15.4297   -0.3035    2.4424 C   0  0  0  0  0
   15.5085    1.0218    1.7161 C   0  0  0  0  0
   14.7511    2.1203    2.1516 C   0  0  0  0  0
   14.8324    3.3451    1.4873 C   0  0  0  0  0
   15.6767    3.4788    0.3925 C   0  0  0  0  0
   16.4421    2.4059   -0.0499 C   0  0  0  0  0
   16.3526    1.1771    0.6080 C   0  0  0  0  0
   15.7284    4.6921   -0.2272 O   0  0  0  0  0
    6.8220   -2.3434   -4.3631 C   0  0  0  0  0
    7.5365   -1.6077   -3.6816 O   0  0  0  0  0
    6.0813   -1.8663   -5.4280 N   0  0  0  0  0
    6.1825   -0.4625   -5.8495 C   0  0  0  0  0
    7.5253   -0.1903   -6.5469 C   0  0  0  0  0
    7.7779    1.3058   -6.7859 C   0  0  0  0  0
    9.1382    1.5872   -7.4246 C   0  0  0  0  0
   10.2332    1.3853   -6.4848 N   0  0  0  0  0
    4.9679   -0.1162   -6.7409 C   0  0  0  0  0
    5.0566    0.3457   -7.8750 O   0  0  0  0  0
    3.7510   -0.2922   -6.1132 N   0  0  0  0  0
    2.5146   -0.0169   -6.8173 C   0  0  0  0  0
    2.0297   -1.2171   -7.6329 C   0  0  0  0  0
    2.6520   -2.2673   -7.7661 O   0  0  0  0  0
    0.8015   -1.0510   -8.2138 N   0  0  0  0  0
    9.5141   -3.6211   -4.5988 H   0  0  0  0  0
    9.6864   -5.3797   -4.7111 H   0  0  0  0  0
    7.3384   -5.6675   -5.1900 H   0  0  0  0  0
    7.7079   -4.1928   -6.1094 H   0  0  0  0  0
    5.7014   -4.1951   -4.2391 H   0  0  0  0  0
    9.3057   -4.0627   -2.2917 H   0  0  0  0  0
    8.6871   -5.7189   -2.5950 H   0  0  0  0  0
    6.1926   -4.4769    0.3086 H   0  0  0  0  0
    8.5856   -2.6074   -0.1301 H   0  0  0  0  0
    6.9417   -2.0116   -0.2925 H   0  0  0  0  0
   10.2915   -1.8399    1.6512 H   0  0  0  0  0
   10.0212   -1.9713    3.3986 H   0  0  0  0  0
   10.5712    0.4896    3.6482 H   0  0  0  0  0
   10.8513    0.5897    1.9027 H   0  0  0  0  0
   12.8277   -0.0736    1.0803 H   0  0  0  0  0
   14.3282   -2.1248    2.6094 H   0  0  0  0  0
   12.7551   -2.2534    0.2009 H   0  0  0  0  0
   14.8984   -3.1871   -1.6958 H   0  0  0  0  0
   14.6419   -4.9701   -0.0757 H   0  0  0  0  0
   13.6986   -6.8898   -1.8349 H   0  0  0  0  0
   11.6850   -5.5635    0.3033 H   0  0  0  0  0
    9.8097   -7.1022   -0.9326 H   0  0  0  0  0
    7.5641   -6.2120   -0.4826 H   0  0  0  0  0
   10.0684   -8.6688    1.1417 H   0  0  0  0  0
    9.3552   -7.3614    2.1025 H   0  0  0  0  0
    6.5191   -9.4673    1.3495 H   0  0  0  0  0
    7.8906   -9.4451    2.4185 H   0  0  0  0  0
   14.7457   -8.6019   -0.4385 H   0  0  0  0  0
   15.7710   -7.1926   -0.6782 H   0  0  0  0  0
   14.1450   -7.7699    1.8520 H   0  0  0  0  0
   15.1800   -6.3666    1.6158 H   0  0  0  0  0
   16.1734   -9.2755    1.5041 H   0  0  0  0  0
   17.1561   -7.8504    1.2709 H   0  0  0  0  0
   14.9707  -10.1693    2.9009 H   0  0  0  0  0
   15.1565  -10.5813    4.5081 H   0  0  0  0  0
   16.5911   -7.7638    5.5269 H   0  0  0  0  0
   15.2024   -8.6090    5.8918 H   0  0  0  0  0
   12.1357   -2.0566   -2.4262 H   0  0  0  0  0
   13.2248   -2.8259   -3.5561 H   0  0  0  0  0
   15.5536   -1.8103   -3.9818 H   0  0  0  0  0
   16.6596    0.3449   -4.4475 H   0  0  0  0  0
   15.6470    2.4652   -3.6486 H   0  0  0  0  0
   13.5282    2.4213   -2.3625 H   0  0  0  0  0
   12.3983    0.2798   -1.9032 H   0  0  0  0  0
   16.4214   -0.7736    2.4303 H   0  0  0  0  0
   15.2237   -0.0967    3.5015 H   0  0  0  0  0
   14.1032    2.0337    3.0217 H   0  0  0  0  0
   14.2489    4.1952    1.8294 H   0  0  0  0  0
   17.1078    2.4999   -0.9020 H   0  0  0  0  0
   16.9555    0.3424    0.2535 H   0  0  0  0  0
   16.3864    4.6438   -0.9399 H   0  0  0  0  0
    5.5649   -2.5110   -6.0180 H   0  0  0  0  0
    6.1143    0.1571   -4.9456 H   0  0  0  0  0
    7.5679   -0.7311   -7.5004 H   0  0  0  0  0
    8.3376   -0.5921   -5.9311 H   0  0  0  0  0
    7.0122    1.7119   -7.4547 H   0  0  0  0  0
    7.6859    1.8576   -5.8419 H   0  0  0  0  0
    9.2821    0.9531   -8.3064 H   0  0  0  0  0
    9.1628    2.6286   -7.7634 H   0  0  0  0  0
   11.1214    1.5433   -6.9583 H   0  0  0  0  0
   10.2517    0.4194   -6.1619 H   0  0  0  0  0
    3.7252   -0.8734   -5.2830 H   0  0  0  0  0
    2.6488    0.8368   -7.4905 H   0  0  0  0  0
    1.7585    0.2315   -6.0666 H   0  0  0  0  0
    0.2424   -0.2160   -8.1059 H   0  0  0  0  0
    0.4368   -1.8094   -8.7753 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  2  3  1  0  0  0
  2 76  1  0  0  0
  2 77  1  0  0  0
  3  4  1  0  0  0
  3 59  1  0  0  0
  3 78  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 79  1  0  0  0
  5 80  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 81  1  0  0  0
  9 10  1  0  0  0
  9 82  1  0  0  0
  9 83  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 84  1  0  0  0
 12 85  1  0  0  0
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 14 16  1  0  0  0
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 16 17  1  0  0  0
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 46113  1  0  0  0
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 73138  1  0  0  0
 73139  1  0  0  0
M  END

>  <Chemical Name>
d[Arg4,Orn8]VP

>  <PubChem CID>
16109448

>  <Formula>
C46H66N14O11S2

>  <Molecular Weight>
1055.241000

>  <IUPAC Name>
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-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>
-3.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H66N14O11S2/c47-17-4-9-29(39(65)53-24-37(49)63)56-44(70)35-11-6-19-60(35)45(71)34-25-73-72-20-16-38(64)54-31(22-27-12-14-28(61)15-13-27)41(67)57-32(21-26-7-2-1-3-8-26)42(68)55-30(10-5-18-52-46(50)51)40(66)58-33(23-36(48)62)43(69)59-34/h1-3,7-8,12-15,29-35,61H,4-6,9-11,16-25,47H2,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,68)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H4,50,51,52)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
FEMJEHRQGCUGEY-POFDKVPJSA-N

