L-Seryl-L-leucyl-L-isoleucylglycyl-L-lysyl-L-valinamide
C28H54N8O7
190383-13-2 Copyright (C) 2025 ACS
 43 42  0  0  1  0  0  0  0  0999 V2000
   12.3200   10.6694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8600   10.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   12.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6300   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   13.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   12.0032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8600   13.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   13.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   10.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   13.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   14.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    9.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2500   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   16.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   14.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7900    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 25 28  1  0  0  0  0
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 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <cas.rn>
190383-13-2

> <ca.index.name>
L-Valinamide, L-seryl-L-leucyl-L-isoleucylglycyl-L-lysyl-

> <molecular.formula>
C28H54N8O7

> <smiles.canonical>
O=C(N)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(N)CO)CC(C)C)C(C)CC)CCCCN)C(C)C

> <smiles.isomeric>
[C@@H](NC([C@@H](NC([C@H](CO)N)=O)CC(C)C)=O)(C(NCC(N[C@H](C(N[C@@H]([C@H](C)C)C(N)=O)=O)CCCCN)=O)=O)[C@H](CC)C

> <molecular.weight>
614.78

> <boiling.point.predicted>
1030.343±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.162±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.039±0.10    Most Acidic Temp: 25 °C

$$$$
