439221
  -OEChem-05092401042D

 87 87  0     1  0  0  0  0  0999 V2000
    9.7942    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8962    3.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4314    5.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    5.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4282    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192    5.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883    4.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.5272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -0.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1909    4.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9721    4.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5741    5.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5560   -1.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0201   -6.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -5.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  2  0  0  0  0
  4 29  2  0  0  0  0
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 17  8  1  1  0  0  0
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  9 58  1  0  0  0  0
 24 10  1  1  0  0  0
 10 33  1  0  0  0  0
 10 64  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 71  1  0  0  0  0
 27 12  1  6  0  0  0
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 19 22  1  0  0  0  0
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 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 32  1  6  0  0  0
 23 50  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  1  0  0  0  0
 26 35  1  0  0  0  0
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 26 60  1  0  0  0  0
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 27 33  1  0  0  0  0
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 31 37  1  0  0  0  0
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 35 77  1  0  0  0  0
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 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAQCAAPAAAAIAAEQEAAAAAAAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAAYAQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]-N-methyl-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[(2<I>S</I>)-2-[[2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-<I>N</I>-methylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[(2S)-2-[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-butanoyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DPUYCSDGMSDKKV-MKBYFEBXSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
552.36353327

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
552.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC)NC(=O)C(CC(C)C)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC)NC(=O)[C@H](CC(C)C)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.36353327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  10  5
27  12  6
13  20  5
23  32  6
17  8  5

$$$$