NP-MRD: Showing NP-Card for (1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate (NP0248367)

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Record Information

Version

2.0

Created at

2022-09-07 10:36:49 UTC

Updated at

2022-09-07 10:36:49 UTC

NP-MRD ID

NP0248367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate

Description

Mirabimide C belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Mirabimide C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212362D          

 43 44  0  0  1  0            999 V2000
    2.1381   -5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -4.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.9310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8994   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5083    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.9031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5204   -2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -2.0632    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
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    8.4766   -0.8821    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780   -0.5922    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2498    1.0912   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    1.8746    0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.0100   -1.9401 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2411    1.8859   -2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    3.2640   -2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2383    1.6924   -1.8285 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3361   -1.6671   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652309072212362D          

 43 44  0  0  1  0            999 V2000
    2.1381   -5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -4.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4805   -3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.9310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8994   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5083    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.9031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5204   -2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -2.0632    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N([C@H]1C(C)C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@H](CC(C)C)N(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N4O7/c1-18(2)16-23(33(9)10)32(41)43-28(21(7)8)31(40)34(11)27(20(5)6)30(39)35-15-13-14-22(35)29(38)36-25(37)17-24(42-12)26(36)19(3)4/h17-23,26-28H,13-16H2,1-12H3/t22-,23-,26-,27-,28-/m0/s1

> <INCHI_KEY>
YOTGKFHYVQWTJS-CINPPDSJSA-N

> <FORMULA>
C32H54N4O7

> <MOLECULAR_WEIGHT>
606.805

> <EXACT_MASS>
606.399250095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
66.42396216319119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-4-methylpentanoate

> <JCHEM_LOGP>
3.4140892783333316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.170437081378918

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.910885229366805

> <JCHEM_PKA_STRONGEST_BASIC>
6.903833497856211

> <JCHEM_POLAR_SURFACE_AREA>
116.77

> <JCHEM_REFRACTIVITY>
164.93690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-isopropyl-3-methoxy-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.991  -9.406   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.896  -8.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.270  -6.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.764  -6.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.603  -4.901   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.269  -4.131   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.009  -4.275   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.330  -2.768   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.794  -2.292   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.185  -1.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.679  -2.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.909  -0.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.939   0.420   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.346  -0.206   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.680   0.564   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.013  -0.206   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.346   2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.012   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.346   4.414   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.013   2.874   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.013   4.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.347   0.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.681   2.874   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.015   2.104   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.348   2.874   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.348   4.414   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.682   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.016   2.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.349   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.683   2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.349   0.564   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.682   0.564   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      14.016  -0.206   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.348  -0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.681   4.414   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.015   5.184   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.347   5.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.040  -5.419   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.571  -5.258   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.477  -6.504   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.198  -3.851   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   40                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    7    3   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄N₄O₇

Average Mass

606.8050 Da

Monoisotopic Mass

606.39925 Da

IUPAC Name

(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-3-methoxy-5-oxo-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-4-methylpentanoate

Traditional Name

(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-isopropyl-3-methoxy-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N([C@H]1C(C)C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@H](CC(C)C)N(C)C)C(C)C

InChI Identifier

InChI=1S/C32H54N4O7/c1-18(2)16-23(33(9)10)32(41)43-28(21(7)8)31(40)34(11)27(20(5)6)30(39)35-15-13-14-22(35)29(38)36-25(37)17-24(42-12)26(36)19(3)4/h17-23,26-28H,13-16H2,1-12H3/t22-,23-,26-,27-,28-/m0/s1

InChI Key

YOTGKFHYVQWTJS-CINPPDSJSA-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Depsipeptide
Leucine or derivatives
Alpha-amino acid ester
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty acid ester
N-acyl-amine
Carboxylic acid imide, n-substituted
Fatty acyl
Carboxylic acid imide
Vinylogous ester
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Dicarboximide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	3.41	ChemAxon
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	6.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.77 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	164.94 m³·mol⁻¹	ChemAxon
Polarizability	66.42 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

10314874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15168433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate (NP0248367)

MOL for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D MOL for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D SDF for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D-SDF for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

PDB for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D PDB for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

SMILES for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

INCHI for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

Structure for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D Structure for NP0248367 ((1s)-1-{[(2s)-1-[(2s)-2-[(2s)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl (2s)-2-(dimethylamino)-4-methylpentanoate)