NP-MRD: Showing NP-Card for n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide (NP0260883)

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Record Information

Version

2.0

Created at

2022-09-08 03:10:02 UTC

Updated at

2022-09-08 03:10:02 UTC

NP-MRD ID

NP0260883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide

Description

N,2-dimethyl-N-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N,2-dimethyl-N-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505512D          

 58 59  0  0  0  0            999 V2000
   24.5619   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8475   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1330   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8475    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1330    1.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1330    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4185    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4185   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7041    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7041    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9896    0.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9896   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2751    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2751    1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5606    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5606   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8462    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1317    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4172    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7028    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9883    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2738    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5619    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5619    1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2764    0.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2764   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9909    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9909    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7054    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2764    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7054    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7054   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4198    1.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4198    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1343   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8488   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4198   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8488    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8488    1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5632    0.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5632   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2777    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2777    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9922    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5632    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9922    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9922   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7067    1.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7929    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5999    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0124    1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4603    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6319   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3855   -0.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2993   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4923   -1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0798   -0.6590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  0  0  0  0
M  END

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
   14.0502    0.2962    3.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368    0.2798    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    0.2294    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954   -1.1142    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6051   -1.1935    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107   -0.1905    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -0.2645   -0.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1409   -1.6700   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175    0.6967   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    1.8219   -1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    0.5625    0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -0.6385    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.6310    0.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1709    2.0934    1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.4282   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    2.3320    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    0.4698   -1.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797   -0.6330   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    0.5545   -1.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2287   -0.7087   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -1.6476   -2.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -1.0867   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -2.4488   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -0.2277    1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2769    0.0555    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.0340    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    0.4530    0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    0.6455   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    0.5956    0.7524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6413   -0.0389   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4596   -2.5380    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9599   -0.4875   -0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3425   -0.6889    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3541    0.5381    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4498    1.5634    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1858    0.7989   -0.7737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2170    1.5133   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5127    1.1759   -2.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107    2.0154   -3.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    3.2725   -2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991    3.1686   -1.3561 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328   -2.9871   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790   -3.9822    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -2.9779   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    2.1038    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7880   -0.6844    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7148    0.5330    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0581   -1.2518    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3240   -1.9428    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306   -0.9659   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2286   -2.2415    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875   -0.2266    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9938    0.8372    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510    0.0916   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   -2.3517   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9403   -2.0486   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -1.6956   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022   -0.7663    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -1.5519    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -0.6196    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    2.5154   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    3.1227    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    2.0036    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    1.4546    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -0.9681   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2349   -2.4558    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8956    1.2644   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -0.3315   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7121    0.2422    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.7931    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497   -1.9573    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -0.4048    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799   -1.0205   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0351   -0.5081   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201505512D          

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 57 58  1  0  0  0  0
 54 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N(C)C(=O)C(C)N(C)C(=O)C(C)CCCCC#C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3

> <INCHI_KEY>
HAXFUPMEEWESKW-UHFFFAOYSA-N

> <FORMULA>
C44H73N7O6S

> <MOLECULAR_WEIGHT>
828.17

> <EXACT_MASS>
827.534304273

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.53511322269938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,2-dimethyl-N-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.136226820999998

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.664064656416933

> <JCHEM_PKA_STRONGEST_BASIC>
2.118539073529709

> <JCHEM_POLAR_SURFACE_AREA>
134.75

> <JCHEM_REFRACTIVITY>
228.31450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,2-dimethyl-N-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      45.849  -1.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.515  -0.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.182  -1.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.515   1.277   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      43.182   2.047   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      43.182   3.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.848   1.277   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      41.848  -0.263   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      40.514   2.047   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.514   3.587   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      39.181   1.277   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      39.181  -0.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.847   2.047   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      37.847   3.587   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      36.513   1.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.513  -0.263   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.180   2.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.846   1.277   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.512   2.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.178   1.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.845   2.047   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.511   2.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.849   2.047   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      45.849   3.587   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      47.183   1.277   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      47.183  -0.263   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.516   2.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.516   3.587   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.850   4.357   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.183   4.357   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.850   1.277   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      49.850  -0.263   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      51.184   2.047   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      51.184   3.587   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.517   1.277   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.517  -0.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.851  -1.033   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.184  -1.033   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.851   2.047   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      53.851   3.587   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      55.185   1.277   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      55.185  -0.263   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      56.518   2.047   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      56.518   3.587   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.852   4.357   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      55.185   4.357   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      57.852   1.277   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      57.852  -0.263   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      59.186   2.047   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      59.347   3.579   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      60.853   3.899   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      61.623   2.565   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      60.593   1.421   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.913  -0.086   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      62.320  -0.712   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      62.159  -2.244   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      60.652  -2.564   0.000  0.00  0.00           C+0
HETATM   58  S   UNK     0      59.882  -1.230   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    4   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   54                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₃N₇O₆S

Average Mass

828.1700 Da

Monoisotopic Mass

827.53430 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(N(C)C(=O)C(C)N(C)C(=O)C(C)CCCCC#C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C1=NC=CS1

InChI Identifier

InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3

InChI Key

HAXFUPMEEWESKW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alanine or derivatives
N-acylpyrrolidine
N-acyl-amine
Azole
Pyrrolidine
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Carboxamide group
Organoheterocyclic compound
Acetylide
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	4.89	ALOGPS
logP	5.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.66	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.75 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	228.31 m³·mol⁻¹	ChemAxon
Polarizability	93.54 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

85286949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide (NP0260883)

MOL for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

3D MOL for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

3D SDF for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

3D-SDF for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

PDB for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

3D PDB for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

SMILES for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

INCHI for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

Structure for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)

3D Structure for NP0260883 (n,2-dimethyl-n-{1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({2-methyl-1-[methyl({3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]propyl})carbamoyl]ethyl}oct-7-ynamide)