NP-MRD: Showing NP-Card for Desacetyltubulysin E (NP0009082)

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Record Information

Version

2.0

Created at

2020-12-09 06:32:28 UTC

Updated at

2021-07-15 17:02:15 UTC

NP-MRD ID

NP0009082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desacetyltubulysin E

Provided By

NPAtlas

Description

Desacetyltubulysin E belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Desacetyltubulysin E is found in Cystobacter sp. SBCb004. Based on a literature review very few articles have been published on Desacetyltubulysin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

115117  0  0  0  0            999 V2000
   -4.1672   -5.2406    4.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4874   -2.8940    4.1764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5254   -3.0366    3.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -3.2579    3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -2.9325    1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -2.9997    0.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3286   -2.0034    0.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -0.8460   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    0.0902   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.6606   -0.8056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5175    0.7837   -0.9677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987    1.3966   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.6560    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    2.8113   -0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120313D          

115117  0  0  0  0            999 V2000
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 54115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@]([H])(O[H])C([H])([H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H61N5O8S/c1-8-15-34(47)53-24-45(39(50)35(26(5)9-2)43-37(49)31-18-13-14-19-44(31)7)32(25(3)4)22-33(46)38-42-30(23-54-38)36(48)41-29(20-27(6)40(51)52)21-28-16-11-10-12-17-28/h10-12,16-17,23,25-27,29,31-33,35,46H,8-9,13-15,18-22,24H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)/t26-,27-,29+,31+,32+,33+,35-/m0/s1

> <INCHI_KEY>
DOYIXGPYLLRQLL-PKHFACMMSA-N

> <FORMULA>
C40H61N5O8S

> <MOLECULAR_WEIGHT>
772.02

> <EXACT_MASS>
771.424085118

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
85.74132043562665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-1-hydroxy-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
2.965190013678936

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.157125818032805

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.913354419605602

> <JCHEM_PKA_STRONGEST_BASIC>
7.085568836731313

> <JCHEM_POLAR_SURFACE_AREA>
178.47

> <JCHEM_REFRACTIVITY>
206.17059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-1-hydroxy-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
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   -2.0539    0.0902   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.6606   -0.8056 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6552    1.0813    2.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0274    1.8929    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510   -0.2491    2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613   -0.5152    2.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922   -1.1713    3.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.1821   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.8749   -0.0491 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.4752   -0.6748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0293   -1.6192   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -3.9640   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -5.1599    5.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2416   -5.0777    4.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828   -4.0586    5.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300   -4.5183    3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -2.6588    5.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1339   -3.0439   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597   -1.0155   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    1.3778   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908    2.8503   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5126    4.0163   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.3410   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -2.2746   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -1.2125   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -1.7399   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097   -0.0201   -2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.6000   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -0.4225   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -2.1373   -4.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -0.6706   -5.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -0.7248   -4.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -3.1525    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.0900    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -1.2081    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.7033    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -2.7659    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    2.0425   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539    0.0633    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    1.7626   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    2.9871   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359    0.0255   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723   -0.5069   -4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    0.5991   -5.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    2.2538   -4.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140    2.8721   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8398    2.8019    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3492    1.7627    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    0.9140    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    1.2283    4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    2.3956    4.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418    2.6724    3.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979   -2.0801    3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    1.9494   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -2.3831   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.5884   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -2.0402   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.7020   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -4.5792   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -4.2109   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -4.2706   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 32 50  2  0
 50 51  1  0
 26 52  1  0
 52 53  1  0
 52 54  1  0
 20 15  1  0
 51 30  1  0
 43 38  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  7 62  1  0
  7 63  1  0
 11 64  1  1
 12 65  1  0
 15 66  1  6
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  1
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  1
 27 88  1  0
 27 89  1  0
 28 90  1  1
 29 91  1  0
 35 92  1  0
 36 93  1  1
 37 94  1  0
 37 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  6
 46104  1  0
 46105  1  0
 46106  1  0
 49107  1  0
 50108  1  0
 52109  1  1
 53110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 54114  1  0
 54115  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.167  -5.241   4.833  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.181  -4.218   4.462  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.487  -2.894   4.176  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.525  -3.037   3.053  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.317  -3.258   3.278  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.928  -2.933   1.777  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.318  -3.000   0.557  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.329  -2.003   0.211  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.825  -0.846  -0.433  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.054   0.090  -0.714  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.252  -0.661  -0.806  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.518   0.784  -0.968  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.599   1.397  -0.287  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.307   0.656   0.458  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.983   2.811  -0.355  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.782   3.400   1.043  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.559   4.690   1.197  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.790   5.206  -0.216  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.524   5.018  -1.027  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.227   3.613  -1.268  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.636   3.381  -2.658  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.602  -1.255  -2.151  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.109  -1.038  -2.418  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.919  -0.441  -3.261  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.265  -1.057  -4.615  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.922  -2.125   0.449  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.330  -1.164   1.422  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.092  -1.284   1.748  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.520  -2.531   2.183  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.058  -0.484   0.987  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.371  -0.619   1.058  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.151   0.179   0.433  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.631   0.035   0.508  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.131  -1.044   0.851  0.00  0.00           O+0
HETATM   35  N   UNK     0       6.446   1.143   0.195  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.891   1.081   0.265  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.573   1.879  -0.795  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.270   1.503  -2.178  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.005   0.558  -2.852  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.716   0.223  -4.181  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.675   0.852  -4.824  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.934   1.797  -4.160  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.234   2.119  -2.841  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.238   1.776   1.601  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.655   1.081   2.784  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.027   1.893   4.024  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.351  -0.249   2.960  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.361  -0.515   2.267  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.892  -1.171   3.872  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.579   1.182  -0.321  0.00  0.00           C+0
HETATM   51  S   UNK     0       1.911   0.875  -0.049  0.00  0.00           S+0
HETATM   52  C   UNK     0      -0.042  -2.475  -0.675  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.029  -1.619  -1.889  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.105  -3.964  -1.036  0.00  0.00           C+0
HETATM   55  H   UNK     0      -3.946  -5.160   5.922  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.539  -6.258   4.572  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.242  -5.078   4.258  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.983  -4.059   5.212  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.630  -4.518   3.466  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.897  -2.659   5.101  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.219  -2.071   4.017  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.874  -4.041   0.482  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.134  -3.044  -0.205  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.960  -1.016  -0.044  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.915   1.378  -1.565  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.091   2.850  -0.533  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.075   2.691   1.843  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.688   3.596   1.137  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.963   5.465   1.729  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.535   4.505   1.664  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.952   6.300  -0.140  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.681   4.775  -0.680  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.684   5.443  -0.481  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.655   5.596  -1.967  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.808   3.401  -3.360  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.513   4.016  -2.942  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.051   2.341  -2.651  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.293  -2.275  -2.325  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.713  -1.212  -1.522  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.365  -1.740  -3.253  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.310  -0.020  -2.792  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.284   0.600  -3.298  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.828  -0.423  -3.178  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.148  -2.137  -4.520  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.578  -0.671  -5.382  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.301  -0.725  -4.836  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.849  -3.152   1.078  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.524  -0.090   1.060  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.941  -1.208   2.373  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.187  -0.703   2.817  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.165  -2.766   3.082  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.955   2.042  -0.097  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.254   0.063   0.370  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.694   1.763  -0.688  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.413   2.987  -0.651  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.836   0.026  -2.403  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.272  -0.507  -4.736  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.439   0.599  -5.872  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.128   2.254  -4.723  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.614   2.872  -2.366  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.840   2.802   1.549  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.349   1.763   1.721  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.571   0.914   2.747  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.398   1.228   4.804  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.084   2.396   4.367  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.742   2.672   3.728  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.298  -2.080   3.941  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.100   1.949  -0.920  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.018  -2.383  -0.248  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.297  -0.588  -1.789  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.703  -2.040  -2.668  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.999  -1.702  -2.474  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.253  -4.579  -0.161  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.587  -4.211  -1.866  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.115  -4.271  -1.376  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4   60   61                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   62   63                                             
CONECT    8    7    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22   64                                             
CONECT   12   11   13   65                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   66                                             
CONECT   16   15   17   67   68                                             
CONECT   17   16   18   69   70                                             
CONECT   18   17   19   71   72                                             
CONECT   19   18   20   73   74                                             
CONECT   20   19   21   15                                                  
CONECT   21   20   75   76   77                                             
CONECT   22   11   23   24   78                                             
CONECT   23   22   79   80   81                                             
CONECT   24   22   25   82   83                                             
CONECT   25   24   84   85   86                                             
CONECT   26    8   27   52   87                                             
CONECT   27   26   28   88   89                                             
CONECT   28   27   29   30   90                                             
CONECT   29   28   91                                                       
CONECT   30   28   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   50                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   92                                                  
CONECT   36   35   37   44   93                                             
CONECT   37   36   38   94   95                                             
CONECT   38   37   39   43                                                  
CONECT   39   38   40   96                                                  
CONECT   40   39   41   97                                                  
CONECT   41   40   42   98                                                  
CONECT   42   41   43   99                                                  
CONECT   43   42   38  100                                                  
CONECT   44   36   45  101  102                                             
CONECT   45   44   46   47  103                                             
CONECT   46   45  104  105  106                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  107                                                       
CONECT   50   32   51  108                                                  
CONECT   51   50   30                                                       
CONECT   52   26   53   54  109                                             
CONECT   53   52  110  111  112                                             
CONECT   54   52  113  114  115                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  234    0
END

RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4R)-4-[({2-[(1R,3R)-3-[(2S,3S)-N-[(butanoyloxy)methyl]-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-3-methylpentanamido]-1-hydroxy-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-2-methyl-5-phenylpentanoate	Generator

Chemical Formula

C₄₀H₆₁N₅O₈S

Average Mass

772.0200 Da

Monoisotopic Mass

771.42409 Da

IUPAC Name

(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-1-hydroxy-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCN([C@H](C[C@@H](O)C1=NC(=CS1)C(=O)N[C@H](C[C@H](C)C(O)=O)CC1=CC=CC=C1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC

InChI Identifier

InChI=1S/C40H61N5O8S/c1-8-15-34(47)53-24-45(39(50)35(26(5)9-2)43-37(49)31-18-13-14-19-44(31)7)32(25(3)4)22-33(46)38-42-30(23-54-38)36(48)41-29(20-27(6)40(51)52)21-28-16-11-10-12-17-28/h10-12,16-17,23,25-27,29,31-33,35,46H,8-9,13-15,18-22,24H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)/t26-,27-,29+,31+,32+,33+,35-/m0/s1

InChI Key

DOYIXGPYLLRQLL-PKHFACMMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystobacter sp. SBCb004	NPAtlas	20338521

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Piperidinecarboxamide
2-piperidinecarboxamide
2-heteroaryl carboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
Fatty acid ester
2,4-disubstituted 1,3-thiazole
Benzenoid
Monocyclic benzene moiety
N-acyl-amine
Piperidine
Fatty acyl
Dicarboxylic acid or derivatives
Thiazole
Tertiary carboxylic acid amide
Azole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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	4.12	ALOGPS
logP	2.97	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.47 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	206.17 m³·mol⁻¹	ChemAxon
Polarizability	85.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008321

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Desacetyltubulysin E (NP0009082)

MOL for NP0009082 (Desacetyltubulysin E)

3D MOL for NP0009082 (Desacetyltubulysin E)

3D SDF for NP0009082 (Desacetyltubulysin E)

3D-SDF for NP0009082 (Desacetyltubulysin E)

PDB for NP0009082 (Desacetyltubulysin E)

3D PDB for NP0009082 (Desacetyltubulysin E)

SMILES for NP0009082 (Desacetyltubulysin E)

INCHI for NP0009082 (Desacetyltubulysin E)

Structure for NP0009082 (Desacetyltubulysin E)

3D Structure for NP0009082 (Desacetyltubulysin E)