
 Biphalin

122125  0  0  0  0  0  0  0  0999 V2000
    5.2470   -2.7543   -3.3276 C   0  0  0  0  0
    4.5244   -2.3635   -4.6118 C   0  0  0  0  0
    5.3537   -2.6826   -5.8701 C   0  0  0  0  0
    5.8374   -1.7588   -6.5342 O   0  0  0  0  0
    5.6788   -3.9467   -6.2445 N   0  0  0  0  0
    5.1684   -5.2339   -5.7985 C   0  0  0  0  0
    4.1001   -5.7600   -6.7615 C   0  0  0  0  0
    3.4025   -4.9911   -7.4271 O   0  0  0  0  0
    3.8250   -7.0917   -6.8622 N   0  0  0  0  0
    4.5941   -8.2889   -6.4753 C   0  0  0  0  0
    6.0079   -8.3281   -7.0824 C   0  0  0  0  0
    6.5696   -9.7269   -7.1843 C   0  0  0  0  0
    6.2243  -10.5485   -8.2657 C   0  0  0  0  0
    6.7293  -11.8456   -8.3556 C   0  0  0  0  0
    7.5792  -12.3345   -7.3657 C   0  0  0  0  0
    7.9297  -11.5257   -6.2868 C   0  0  0  0  0
    7.4300  -10.2259   -6.1957 C   0  0  0  0  0
    4.6369   -8.4724   -4.9438 C   0  0  0  0  0
    4.9292   -7.5527   -4.1770 O   0  0  0  0  0
    4.3473   -9.6986   -4.3983 N   0  0  0  0  0
    4.0960  -10.8428   -5.1311 N   0  0  0  0  0
    2.9030  -11.5228   -5.1277 C   0  0  0  0  0
    2.8532  -12.6168   -5.6968 O   0  0  0  0  0
    1.6170  -10.8868   -4.5589 C   0  0  0  0  0
    1.7141  -10.3559   -3.1242 C   0  0  0  0  0
    0.3392  -10.2184   -2.5069 C   0  0  0  0  0
   -0.2734  -11.3166   -1.8872 C   0  0  0  0  0
   -1.5693  -11.2082   -1.3815 C   0  0  0  0  0
   -2.2640  -10.0056   -1.4917 C   0  0  0  0  0
   -1.6626   -8.9072   -2.1018 C   0  0  0  0  0
   -0.3663   -9.0109   -2.6068 C   0  0  0  0  0
    1.1689   -9.8605   -5.5045 N   0  0  0  0  0
    0.2226   -9.9632   -6.4816 C   0  0  0  0  0
    0.2059   -9.0899   -7.3515 O   0  0  0  0  0
   -0.8731  -11.0319   -6.3930 C   0  0  0  0  0
   -2.0142  -10.4748   -5.6851 N   0  0  0  0  0
   -3.1657   -9.9199   -6.1599 C   0  0  0  0  0
   -3.8409   -9.2463   -5.3759 O   0  0  0  0  0
   -3.6606  -10.1581   -7.6023 C   0  0  0  0  0
   -2.7803   -9.5432   -8.6794 C   0  0  0  0  0
   -3.8706  -11.5926   -7.8112 N   0  0  0  0  0
   -5.0245  -12.3138   -7.6776 C   0  0  0  0  0
   -4.9050  -13.5006   -7.3594 O   0  0  0  0  0
   -6.4125  -11.7115   -7.9892 C   0  0  0  0  0
   -6.9531  -10.8522   -6.8340 C   0  0  0  0  0
   -8.4194  -10.5056   -6.9806 C   0  0  0  0  0
   -9.4104  -11.3399   -6.4458 C   0  0  0  0  0
  -10.7606  -11.0171   -6.5973 C   0  0  0  0  0
  -11.1225   -9.8653   -7.2857 C   0  0  0  0  0
  -10.1555   -9.0270   -7.8286 C   0  0  0  0  0
   -8.8057   -9.3494   -7.6758 C   0  0  0  0  0
  -12.4528   -9.5888   -7.4122 O   0  0  0  0  0
   -6.3898  -11.0416   -9.3125 N   0  0  0  0  0
    3.1691   -2.9052   -4.6306 N   0  0  0  0  0
    1.9575   -2.2885   -4.5275 C   0  0  0  0  0
    0.9677   -3.0202   -4.4253 O   0  0  0  0  0
    1.7991   -0.7516   -4.5588 C   0  0  0  0  0
    2.3964   -0.0689   -3.3141 C   0  0  0  0  0
    2.0297    1.3931   -3.1798 C   0  0  0  0  0
    0.9435    1.7916   -2.3894 C   0  0  0  0  0
    0.6127    3.1437   -2.2765 C   0  0  0  0  0
    1.3610    4.0975   -2.9564 C   0  0  0  0  0
    2.4401    3.7234   -3.7487 C   0  0  0  0  0
    2.7723    2.3720   -3.8585 C   0  0  0  0  0
    0.9990    5.4059   -2.8239 O   0  0  0  0  0
    2.2654   -0.2228   -5.8611 N   0  0  0  0  0
    4.6709   -2.4378   -2.4507 H   0  0  0  0  0
    6.2321   -2.2790   -3.2777 H   0  0  0  0  0
    5.3982   -3.8332   -3.2424 H   0  0  0  0  0
    4.4589   -1.2763   -4.6086 H   0  0  0  0  0
    6.1769   -3.9446   -7.1274 H   0  0  0  0  0
    4.7308   -5.1540   -4.8060 H   0  0  0  0  0
    6.0316   -5.8940   -5.7687 H   0  0  0  0  0
    3.0841   -7.2412   -7.5436 H   0  0  0  0  0
    4.0013   -9.1053   -6.9032 H   0  0  0  0  0
    6.7092   -7.7207   -6.5005 H   0  0  0  0  0
    5.9992   -7.8866   -8.0877 H   0  0  0  0  0
    5.5711  -10.1816   -9.0557 H   0  0  0  0  0
    6.4684  -12.4731   -9.2051 H   0  0  0  0  0
    7.9798  -13.3428   -7.4445 H   0  0  0  0  0
    8.6059  -11.9052   -5.5240 H   0  0  0  0  0
    7.7284   -9.6053   -5.3527 H   0  0  0  0  0
    4.5065   -9.7918   -3.3964 H   0  0  0  0  0
    4.8928  -11.3451   -5.5280 H   0  0  0  0  0
    0.8962  -11.7085   -4.5501 H   0  0  0  0  0
    2.2034   -9.3761   -3.0861 H   0  0  0  0  0
    2.3198  -11.0294   -2.5050 H   0  0  0  0  0
    0.2473  -12.2676   -1.7987 H   0  0  0  0  0
   -2.0421  -12.0633   -0.9043 H   0  0  0  0  0
   -3.2770   -9.9228   -1.1049 H   0  0  0  0  0
   -2.2098   -7.9712   -2.1935 H   0  0  0  0  0
    0.0779   -8.1431   -3.0910 H   0  0  0  0  0
    1.7756   -9.0631   -5.6470 H   0  0  0  0  0
   -0.5509  -11.9214   -5.8544 H   0  0  0  0  0
   -1.1288  -11.3546   -7.4007 H   0  0  0  0  0
   -1.8534  -10.2129   -4.7158 H   0  0  0  0  0
   -4.6194   -9.6437   -7.6646 H   0  0  0  0  0
   -1.8817  -10.1267   -8.8881 H   0  0  0  0  0
   -2.4761   -8.5278   -8.4060 H   0  0  0  0  0
   -3.3314   -9.4870   -9.6252 H   0  0  0  0  0
   -3.0871  -12.1844   -7.5669 H   0  0  0  0  0
   -7.0841  -12.5734   -8.1069 H   0  0  0  0  0
   -6.3949   -9.9193   -6.7158 H   0  0  0  0  0
   -6.8088  -11.3852   -5.8843 H   0  0  0  0  0
   -9.1392  -12.2459   -5.9093 H   0  0  0  0  0
  -11.5278  -11.6638   -6.1819 H   0  0  0  0  0
  -10.4266   -8.1290   -8.3736 H   0  0  0  0  0
   -8.0512   -8.6988   -8.1124 H   0  0  0  0  0
  -12.5453   -8.7667   -7.9188 H   0  0  0  0  0
   -6.1372  -11.7378  -10.0150 H   0  0  0  0  0
   -5.6568  -10.3405   -9.3393 H   0  0  0  0  0
    3.0552   -3.9083   -4.6824 H   0  0  0  0  0
    0.7155   -0.5686   -4.5356 H   0  0  0  0  0
    3.4868   -0.1375   -3.2803 H   0  0  0  0  0
    2.0608   -0.6038   -2.4150 H   0  0  0  0  0
    0.3459    1.0548   -1.8583 H   0  0  0  0  0
   -0.2301    3.4514   -1.6647 H   0  0  0  0  0
    3.0271    4.4580   -4.2897 H   0  0  0  0  0
    3.6077    2.0805   -4.4922 H   0  0  0  0  0
    1.5796    5.9405   -3.3898 H   0  0  0  0  0
    3.2128   -0.5314   -6.0672 H   0  0  0  0  0
    1.6855   -0.6342   -6.5953 H   0  0  0  0  0
  1  2  1  0  0  0
  1 67  1  0  0  0
  1 68  1  0  0  0
  1 69  1  0  0  0
  2 54  1  0  0  0
  2  3  1  0  0  0
  2 70  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 71  1  0  0  0
  6  7  1  0  0  0
  6 72  1  0  0  0
  6 73  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 74  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 10 75  1  0  0  0
 11 12  1  0  0  0
 11 76  1  0  0  0
 11 77  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 78  1  0  0  0
 14 15  2  0  0  0
 14 79  1  0  0  0
 15 16  1  0  0  0
 15 80  1  0  0  0
 16 17  2  0  0  0
 16 81  1  0  0  0
 17 82  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 83  1  0  0  0
 21 22  1  0  0  0
 21 84  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 85  1  0  0  0
 25 26  1  0  0  0
 25 86  1  0  0  0
 25 87  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
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 32 33  1  0  0  0
 32 93  1  0  0  0
 33 35  1  0  0  0
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 35 36  1  0  0  0
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 36 37  1  0  0  0
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 40100  1  0  0  0
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 65120  1  0  0  0
 66121  1  0  0  0
 66122  1  0  0  0
M  END

>  <Chemical Name>
Biphalin

>  <PubChem CID>
5487663

>  <Formula>
C46H56N10O10

>  <Molecular Weight>
909.014000

>  <IUPAC Name>
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1

>  <InChI Key>
DESSEGDLRYOPTJ-VRANXALZSA-N

