NP-MRD: Showing NP-Card for acetyl-Gln-Gln-Gln-Pro-Pro (NP0030512)

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Record Information

Version

2.0

Created at

2021-06-19 21:51:10 UTC

Updated at

2021-06-29 23:58:31 UTC

NP-MRD ID

NP0030512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetyl-Gln-Gln-Gln-Pro-Pro

Provided By

JEOL Database JEOL Logo

Description

acetyl-Gln-Gln-Gln-Pro-Pro was first documented in 1996 (PMID: 8604979). Based on a literature review very few articles have been published on acetyl-Gln-Gln-Gln-Pro-Pro.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123513D          

 87 88  0  0  0  0            999 V2000
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    2.2641   -0.3719    1.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.9324    1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9083   -1.2196    4.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    1.5214    0.1233   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.9323   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.8257   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -1.5273   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -1.6754   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.4345   -5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.6550   -5.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    2.1852   -6.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.4631   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    1.0908   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -1.5292   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172    0.1048   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.6663    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -1.0070    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -0.2141    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -4.6847    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -4.6260    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -5.2755    3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -4.4754    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -3.1382    3.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -2.9054    5.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -1.1641    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.4233    4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 31  1  0
  2  4  1  0
  4  5  1  0
 26 27  1  0
  5 11  1  0
  7  8  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 13  1  0
 14 15  1  0
 15 16  1  0
 13 14  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
 14 20  1  0
 35 36  1  0
 36 38  1  0
  8 10  2  0
 20 22  1  0
 26 28  2  0
 22 23  1  0
 17 19  2  0
 36 37  2  0
 42 38  1  0
 23 29  1  0
 29 31  1  0
 25 26  1  0
  2  3  2  0
 24 25  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 11 12  2  0
 42 86  1  6
  1  2  1  0
 35 79  1  1
 20 21  2  0
  6  7  1  0
 43 45  1  0
 29 30  2  0
 43 44  2  0
 42 43  1  0
 23 24  1  0
  5  6  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 23 66  1  6
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  5 50  1  1
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
 13 57  1  0
 14 58  1  1
 22 65  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 18 63  1  0
 18 64  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 45 87  1  0
M  END


  Mrv1652306192123513D          

 87 88  0  0  0  0            999 V2000
    2.2320   -2.6061    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.3551    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -1.2341    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.3719    1.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.9324    1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9714    0.8767    2.8018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5609    0.4500    4.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0311   -0.9611    4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -1.9494    3.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.2196    4.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102    1.8238    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    2.7799    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.5766   -0.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    2.4234   -1.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5048    2.1771   -2.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7209    3.2929   -3.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8128    3.2063   -4.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    4.3751   -5.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.1834   -5.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    2.0994   -2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    2.9595   -2.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.7530   -2.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.1719   -2.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5191   -1.0677   -3.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0492   -0.7647   -5.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9373    0.2661   -5.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    1.4440   -6.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.0832   -5.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -0.2232   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.4523   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.3334   -1.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.0023   -1.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6193   -0.4820   -1.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1693   -0.3734    0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6888   -0.7548    0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5133   -2.2817    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -3.0471   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -2.7800    1.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -4.2171    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3328   -4.3879    3.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9250   -3.0872    4.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4046   -2.0429    3.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9742   -1.5585    3.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.0602    2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -1.6823    4.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -2.7594    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.5313   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -3.4687    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.5601    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.4405    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    0.2340    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    1.8764    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.5279    4.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.1334    4.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -2.9115    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -1.7640    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    0.8313   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    3.4653   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.2031   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    2.1359   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    3.2278   -3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    4.2750   -3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    5.2387   -5.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    4.3869   -6.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.1233   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.9323   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.8257   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -1.5273   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -1.6754   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.4345   -5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.6550   -5.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    2.1852   -6.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.4631   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    1.0908   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -1.5292   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172    0.1048   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.6663    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -1.0070    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -0.2141    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -4.6847    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -4.6260    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -5.2755    3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -4.4754    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -3.1382    3.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -2.9054    5.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -1.1641    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.4233    4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 31  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
 26 27  1  0  0  0  0
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  7  8  1  0  0  0  0
 31 32  1  0  0  0  0
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 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
 14 20  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
  8 10  2  0  0  0  0
 20 22  1  0  0  0  0
 26 28  2  0  0  0  0
 22 23  1  0  0  0  0
 17 19  2  0  0  0  0
 36 37  2  0  0  0  0
 42 38  1  0  0  0  0
 23 29  1  0  0  0  0
 29 31  1  0  0  0  0
 25 26  1  0  0  0  0
  2  3  2  0  0  0  0
 24 25  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 11 12  2  0  0  0  0
 42 86  1  6  0  0  0
  1  2  1  0  0  0  0
 35 79  1  1  0  0  0
 20 21  2  0  0  0  0
  6  7  1  0  0  0  0
 43 45  1  0  0  0  0
 29 30  2  0  0  0  0
 43 44  2  0  0  0  0
 42 43  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
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 25 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 23 66  1  6  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  5 50  1  1  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  1  0  0  0
 22 65  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 45 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N8O10/c1-14(36)31-15(6-9-20(28)37)23(40)32-16(7-10-21(29)38)24(41)33-17(8-11-22(30)39)25(42)34-12-2-4-18(34)26(43)35-13-3-5-19(35)27(44)45/h15-19H,2-13H2,1H3,(H2,28,37)(H2,29,38)(H2,30,39)(H,31,36)(H,32,40)(H,33,41)(H,44,45)/t15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
WTWJDLCKJUQYCP-VMXHOPILSA-N

> <FORMULA>
C27H42N8O10

> <MOLECULAR_WEIGHT>
638.679

> <EXACT_MASS>
638.302389584

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.34808573165209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-1-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-acetamidobutanamido]butanamido]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-5.840889501666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.816310375509046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7709094976777964

> <JCHEM_POLAR_SURFACE_AREA>
294.49

> <JCHEM_REFRACTIVITY>
152.34669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-1-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-acetamidobutanamido]butanamido]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
    2.2320   -2.6061    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.3551    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.232  -2.606   0.497  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.005  -1.355   0.817  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.192  -1.234   0.532  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.264  -0.372   1.422  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.797   0.932   1.812  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.971   0.877   2.802  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.561   0.450   4.211  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.031  -0.961   4.319  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.891  -1.949   3.953  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.908  -1.220   4.748  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.110   1.824   0.580  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.882   2.780   0.614  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.298   1.577  -0.504  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.278   2.423  -1.702  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.505   2.177  -2.594  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.721   3.293  -3.618  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.813   3.206  -4.826  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.682   4.375  -5.514  0.00  0.00           N+0
HETATM   19  O   UNK     0       2.258   2.183  -5.211  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.951   2.099  -2.406  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.127   2.959  -2.701  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.775   0.753  -2.649  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.553   0.172  -2.791  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.519  -1.068  -3.689  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.049  -0.765  -5.111  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.937   0.266  -5.766  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.331   1.444  -6.067  0.00  0.00           N+0
HETATM   28  O   UNK     0      -2.131   0.083  -5.979  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.940  -0.223  -1.347  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.061  -0.452  -0.504  0.00  0.00           O+0
HETATM   31  N   UNK     0      -2.270  -0.333  -1.034  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.407   0.002  -1.876  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.619  -0.482  -1.095  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.169  -0.373   0.360  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.689  -0.755   0.302  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.513  -2.282   0.482  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.526  -3.047  -0.488  0.00  0.00           O+0
HETATM   38  N   UNK     0      -2.436  -2.780   1.767  0.00  0.00           N+0
HETATM   39  C   UNK     0      -2.431  -4.217   1.990  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.333  -4.388   3.498  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.925  -3.087   4.032  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.405  -2.043   3.040  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.974  -1.559   3.346  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.206  -1.060   2.535  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.621  -1.682   4.639  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.410  -2.759   1.200  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.832  -2.531  -0.518  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.901  -3.469   0.560  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.272  -0.560   1.604  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.957   1.440   2.305  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.774   0.234   2.426  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.415   1.876   2.892  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.428   0.528   4.878  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.797   1.133   4.601  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.588  -2.912   4.019  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.788  -1.764   3.521  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.607   0.831  -0.396  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.248   3.465  -1.363  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.442   1.203  -3.093  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.402   2.136  -1.964  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.747   3.228  -4.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.616   4.275  -3.142  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.121   5.239  -5.225  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.094   4.387  -6.337  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.521   0.123  -2.376  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.249   0.932  -3.157  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.147  -1.826  -3.256  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.514  -1.527  -3.725  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.093  -1.675  -5.720  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.995  -0.435  -5.111  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.631   1.655  -5.794  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.882   2.185  -6.474  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.328  -0.463  -2.861  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.421   1.091  -1.999  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.832  -1.529  -1.342  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.517   0.105  -1.308  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.271   0.666   0.694  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.766  -1.007   1.023  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.105  -0.214   1.050  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.597  -4.685   1.457  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.370  -4.626   1.601  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.863  -5.276   3.854  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.282  -4.475   3.800  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.020  -3.138   3.972  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.658  -2.905   5.077  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.055  -1.164   3.005  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.341  -1.423   4.693  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4   11    6   50                                             
CONECT    6    7    5   51   52                                             
CONECT    7    8    6   53   54                                             
CONECT    8    7    9   10                                                  
CONECT    9    8   55   56                                                  
CONECT   10    8                                                            
CONECT   11    5   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   57                                                  
CONECT   14   15   13   20   58                                             
CONECT   15   14   16   59   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   63   64                                                  
CONECT   19   17                                                            
CONECT   20   14   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   65                                                  
CONECT   23   22   29   24   66                                             
CONECT   24   25   23   67   68                                             
CONECT   25   26   24   69   70                                             
CONECT   26   27   28   25                                                  
CONECT   27   26   71   72                                                  
CONECT   28   26                                                            
CONECT   29   23   31   30                                                  
CONECT   30   29                                                            
CONECT   31   35   32   29                                                  
CONECT   32   31   33   73   74                                             
CONECT   33   32   34   75   76                                             
CONECT   34   33   35   77   78                                             
CONECT   35   31   34   36   79                                             
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   42   39                                                  
CONECT   39   38   40   80   81                                             
CONECT   40   39   41   82   83                                             
CONECT   41   40   42   84   85                                             
CONECT   42   38   41   86   43                                             
CONECT   43   45   44   42                                                  
CONECT   44   43                                                            
CONECT   45   43   87                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

RDKit          3D

87 88  0  0  0  0  0  0  0  0999 V2000
    2.2320   -2.6061    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.3551    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -1.2341    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.3719    1.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.9324    1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9714    0.8767    2.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    0.4500    4.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -0.9611    4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -1.9494    3.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.2196    4.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102    1.8238    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    2.7799    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.5766   -0.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    2.4234   -1.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5048    2.1771   -2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    3.2929   -3.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    3.2063   -4.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    4.3751   -5.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.1834   -5.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    2.0994   -2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    2.9595   -2.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.7530   -2.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.1719   -2.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5191   -1.0677   -3.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.7647   -5.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.2661   -5.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    1.4440   -6.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.0832   -5.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4312   -4.2171    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4424    1.2031   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    2.1359   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    3.2278   -3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    4.2750   -3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    5.2387   -5.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    4.3869   -6.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.1233   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.9323   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.8257   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -1.5273   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -1.6754   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.4345   -5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.6550   -5.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    2.1852   -6.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3406   -1.4233    4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 31  1  0
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 41 85  1  0
 45 87  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂N₈O₁₀

Average Mass

638.6790 Da

Monoisotopic Mass

638.30239 Da

IUPAC Name

(2S)-1-[(2S)-1-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-acetamidobutanamido]butanamido]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-1-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-acetamidobutanamido]butanamido]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C27H42N8O10/c1-14(36)31-15(6-9-20(28)37)23(40)32-16(7-10-21(29)38)24(41)33-17(8-11-22(30)39)25(42)34-12-2-4-18(34)26(43)35-13-3-5-19(35)27(44)45/h15-19H,2-13H2,1H3,(H2,28,37)(H2,29,38)(H2,30,39)(H,31,36)(H,32,40)(H,33,41)(H,44,45)/t15-,16-,17-,18-,19-/m0/s1

InChI Key

WTWJDLCKJUQYCP-VMXHOPILSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-5.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	294.49 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	152.35 m³·mol⁻¹	ChemAxon
Polarizability	63.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100922941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanabe S, Arai S, Yanagihara Y, Mita H, Takahashi K, Watanabe M: A major wheat allergen has a Gln-Gln-Gln-Pro-Pro motif identified as an IgE-binding epitope. Biochem Biophys Res Commun. 1996 Feb 15;219(2):290-3. doi: 10.1006/bbrc.1996.0225. [PubMed:8604979 ]
Fukushi, E., et al. (1998). Fukushi, E., et al, Magn. Reson. Chem. 36, 741 (1998). Mag. Reson. Chem..

Showing NP-Card for acetyl-Gln-Gln-Gln-Pro-Pro (NP0030512)

MOL for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

3D MOL for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

3D SDF for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

3D-SDF for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

PDB for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

3D PDB for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

SMILES for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

INCHI for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

Structure for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)

3D Structure for NP0030512 (acetyl-Gln-Gln-Gln-Pro-Pro)