NP-MRD: Showing NP-Card for (1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate (NP0261796)

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Record Information

Version

2.0

Created at

2022-09-08 04:21:05 UTC

Updated at

2022-09-08 04:21:05 UTC

NP-MRD ID

NP0261796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Mirabimide A 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 A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206212D          

 44 45  0  0  1  0            999 V2000
    7.7448  -10.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -9.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -8.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5558   -9.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -8.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9521   -7.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -7.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   -8.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -7.1905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7724   -7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -6.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -6.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -6.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392   -7.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -7.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337   -8.4490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7263   -8.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3208   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227   -9.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134   -8.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2188   -7.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4476   -8.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -9.0702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0094  -10.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4376  -10.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2019  -10.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4001   -9.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334  -10.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4250  -12.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0898  -11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9245   -7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -6.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.1905    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  1  0  0  0  0
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  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
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 39 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
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    2.1469   -0.9308    1.8247 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082206212D          

 44 45  0  0  1  0            999 V2000
    7.7448  -10.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -9.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -8.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5558   -9.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -8.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9521   -7.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -7.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   -8.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -7.1905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7724   -7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -6.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -6.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -6.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392   -7.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -7.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337   -8.4490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7263   -8.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3208   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227   -9.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134   -8.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2188   -7.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4476   -8.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -9.0702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7371   -9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094  -10.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4376  -10.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2019  -10.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4001   -9.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334  -10.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2974  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078  -12.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4250  -12.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4966  -11.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8655  -11.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898  -11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0102  -12.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245   -7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -6.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.1905    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](OC(=O)[C@H](CC(C)C)N(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(C)C)C(OC)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N4O7/c1-13-22(8)29(44-33(42)24(34(9)10)17-19(2)3)32(41)35(11)28(21(6)7)31(40)36-16-14-15-23(36)30(39)37-26(38)18-25(43-12)27(37)20(4)5/h18-24,27-29H,13-17H2,1-12H3/t22-,23+,24-,27+,28-,29-/m0/s1

> <INCHI_KEY>
HWFRVWXLBKHDOI-RKMTVKOKSA-N

> <FORMULA>
C33H56N4O7

> <MOLECULAR_WEIGHT>
620.832

> <EXACT_MASS>
620.414900159

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
68.07029513466176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-1-{[(2S)-1-[(2R)-2-[(2R)-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-methylbutyl (2S)-2-(dimethylamino)-4-methylpentanoate

> <JCHEM_LOGP>
3.8586579433333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.16962771154651

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.910885228915578

> <JCHEM_PKA_STRONGEST_BASIC>
6.903833440798954

> <JCHEM_POLAR_SURFACE_AREA>
116.77000000000001

> <JCHEM_REFRACTIVITY>
169.53790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      14.457 -19.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.827 -17.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.717 -16.626   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.237 -17.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.087 -15.131   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.977 -14.063   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.498 -14.490   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.128 -15.985   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.388 -13.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.908 -13.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.799 -12.782   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.319 -13.209   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.169 -11.287   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.758 -11.927   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.648 -10.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.237 -11.500   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.567 -14.704   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.936 -13.209   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      16.676 -15.771   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.306 -17.266   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.156 -15.344   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.266 -16.412   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.896 -17.907   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      20.745 -15.985   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      21.269 -14.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.808 -14.588   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.236 -16.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.960 -16.931   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.909 -18.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.551 -19.196   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      23.217 -19.284   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      24.644 -18.704   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.014 -17.210   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      25.636 -19.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.822 -21.190   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      25.401 -22.617   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      26.927 -22.828   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.327 -20.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.149 -21.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.701 -21.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.419 -23.328   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.526 -13.849   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.416 -12.782   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005 -13.422   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   31   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   21   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆N₄O₇

Average Mass

620.8320 Da

Monoisotopic Mass

620.41490 Da

IUPAC Name

(1S,2S)-1-{[(2S)-1-[(2R)-2-[(2R)-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-methylbutyl (2S)-2-(dimethylamino)-4-methylpentanoate

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](OC(=O)[C@H](CC(C)C)N(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(C)C)C(OC)=CC1=O

InChI Identifier

InChI=1S/C33H56N4O7/c1-13-22(8)29(44-33(42)24(34(9)10)17-19(2)3)32(41)35(11)28(21(6)7)31(40)36-16-14-15-23(36)30(39)37-26(38)18-25(43-12)27(37)20(4)5/h18-24,27-29H,13-17H2,1-12H3/t22-,23+,24-,27+,28-,29-/m0/s1

InChI Key

HWFRVWXLBKHDOI-RKMTVKOKSA-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
Valine or derivatives
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acid ester
Fatty acyl
Carboxylic acid imide, n-substituted
N-acyl-amine
Monosaccharide
Vinylogous ester
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Dicarboximide
Carboxylic acid imide
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.86	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	15	ChemAxon
Refractivity	169.54 m³·mol⁻¹	ChemAxon
Polarizability	68.07 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

146683645

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate (NP0261796)

MOL for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D MOL for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D SDF for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D-SDF for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

PDB for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D PDB for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

SMILES for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

INCHI for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

Structure for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)

3D Structure for NP0261796 ((1s,2s)-1-{[(2s)-1-[(2r)-2-[(2r)-2-isopropyl-3-methoxy-5-oxo-2h-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylbutyl (2s)-2-(dimethylamino)-4-methylpentanoate)