NP-MRD: Showing NP-Card for methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate (NP0224022)

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Record Information

Version

2.0

Created at

2022-09-06 02:16:32 UTC

Updated at

2022-09-06 02:16:32 UTC

NP-MRD ID

NP0224022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate

Description

Methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]prop-2-enoate belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate is found in Aspergillus cristatus. Based on a literature review very few articles have been published on methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204162D          

 26 27  0  0  0  0            999 V2000
   -0.8857   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -3.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 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
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -4.1928    1.8709    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.9257    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    1.0953    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    1.0448    2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    2.4730    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    0.0127    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -1.0239   -0.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -1.7804   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.9211   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.4933   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.9310   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.7757   -2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -1.1953   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -0.0624   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.8644   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.5534    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -0.7607    0.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -1.4122   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.7999   -1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -2.7705    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -3.3994   -0.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -3.4035    1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    1.6427    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    1.3758    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    2.9449   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    4.0232    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    1.7554    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    2.7150    2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565    0.1087    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.0014    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.7219    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    1.4039    3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    2.4276   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    3.0372    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    3.0623    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -1.2388   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -3.4040   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -4.4020   -3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -3.2993   -3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -1.3073   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    1.9139   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.3095    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -2.8655   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -4.3910   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    3.7945    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    4.2439   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    4.9342    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 16 15  2  0
 15 14  1  0
 14  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 13 14  1  0
 13  8  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 17 42  1  0
 21 43  1  0
 21 44  1  0
 15 41  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  2 29  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652309062204162D          

 26 27  0  0  0  0            999 V2000
   -0.8857   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -3.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 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
M  END
> <DATABASE_ID>
NP0224022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(NC(=O)C(N)=O)=CC1=C(NC2=CC=CC=C12)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O4/c1-5-19(2,3)15-12(11-8-6-7-9-13(11)21-15)10-14(18(25)26-4)22-17(24)16(20)23/h5-10,21H,1H2,2-4H3,(H2,20,23)(H,22,24)

> <INCHI_KEY>
WMAYXXXLOKRQKS-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O4

> <MOLECULAR_WEIGHT>
355.394

> <EXACT_MASS>
355.153206168

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16526301309052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]prop-2-enoate

> <JCHEM_LOGP>
2.0353732573333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.13180437965754

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.582895986669834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.266552460385908

> <JCHEM_POLAR_SURFACE_AREA>
114.27999999999999

> <JCHEM_REFRACTIVITY>
98.78979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.653  -3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.860  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.187  -4.838   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.217  -5.982   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.741  -7.447   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.723  -5.662   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.754  -6.806   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       7.199  -4.197   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.235  -7.767   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.698  -6.943   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]prop-2-enoic acid	Generator

Chemical Formula

C₁₉H₂₁N₃O₄

Average Mass

355.3940 Da

Monoisotopic Mass

355.15321 Da

IUPAC Name

methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]prop-2-enoate

Traditional Name

methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(NC(=O)C(N)=O)=CC1=C(NC2=CC=CC=C12)C(C)(C)C=C

InChI Identifier

InChI=1S/C19H21N3O4/c1-5-19(2,3)15-12(11-8-6-7-9-13(11)21-15)10-14(18(25)26-4)22-17(24)16(20)23/h5-10,21H,1H2,2-4H3,(H2,20,23)(H,22,24)

InChI Key

WMAYXXXLOKRQKS-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

Species Name	Source	Reference
Aspergillus cristatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Fatty acid ester
Fatty acyl
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Primary carboxylic acid amide
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.04	ChemAxon
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.79 m³·mol⁻¹	ChemAxon
Polarizability	37.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

77911041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate (NP0224022)

MOL for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

3D MOL for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

3D SDF for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

3D-SDF for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

PDB for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

3D PDB for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

SMILES for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

INCHI for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

Structure for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)

3D Structure for NP0224022 (methyl 2-(carbamoylformamido)-3-[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]prop-2-enoate)