NP-MRD: Showing NP-Card for n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide (NP0182642)

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Record Information

Version

2.0

Created at

2022-09-03 21:23:11 UTC

Updated at

2022-09-03 21:23:11 UTC

NP-MRD ID

NP0182642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide

Description

N-(4-{[amino(N'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxy-1H-indol-3-yl)-2-oxoacetamide belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide is found in Leucocoprinus birnbaumii. N-(4-{[amino(N'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxy-1H-indol-3-yl)-2-oxoacetamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514572D          

 26 27  0  0  0  0            999 V2000
    6.8561   -2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -0.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -2.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -1.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863   -0.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7153   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6085   -0.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9440    0.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0210   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8279   -1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0829   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5309   -3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7239   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4689   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  2  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  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.2423    0.2048    3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    0.8269    2.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    0.9275    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    1.8194    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    1.5665    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    0.3043   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.0939   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.9902   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.5696   -1.9025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.2964   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    0.4209    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.1361   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.2556   -2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.4342   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.3436    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.7198    1.5914 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -0.7513    2.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -1.0569    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   -1.5087    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306   -1.7744   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600   -1.6090   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -1.1582   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.8878   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    0.1556    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -0.7188    1.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    0.2649   -0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862    1.1035   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140    2.6338    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    1.4173    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    2.3994   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -0.5271   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275    0.5519   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -1.0459   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.3277    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.9264   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    1.1723   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.4725   -2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.0166    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.0149    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -1.6278    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504   -2.1228   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -1.8234   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   -1.0306   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361   -0.3331    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118   -1.6652    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7576    1.9595   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  2  0
 26 27  1  0
 24  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 23 18  1  0
 25 44  1  0
 25 45  1  0
 27 46  1  0
  2  1  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END


  Mrv1533004161514572D          

 26 27  0  0  0  0            999 V2000
    6.8561   -2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -0.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -2.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -1.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863   -0.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7153   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6085   -0.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9440    0.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0210   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8279   -1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0829   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5309   -3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7239   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4689   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  2  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  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=NO)C(=N)NCCCCNC(=O)C(=O)C1=CN(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N6O4/c17-14(15(18)21-25)19-7-3-4-8-20-16(24)13(23)11-9-22(26)12-6-2-1-5-10(11)12/h1-2,5-6,9,25-26H,3-4,7-8H2,(H2,17,19)(H2,18,21)(H,20,24)

> <INCHI_KEY>
QKLWSBLPNXRDBT-UHFFFAOYSA-N

> <FORMULA>
C16H20N6O4

> <MOLECULAR_WEIGHT>
360.374

> <EXACT_MASS>
360.154603148

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14281245947876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-hydroxy-1H-indol-3-yl)-N-{4-[(N'-hydroxycarbamimidoyl)methanimidamido]butyl}-2-oxoacetamide

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.9144237543356966

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.457762172288952

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.032563161688955

> <JCHEM_PKA_STRONGEST_BASIC>
9.538582108058868

> <JCHEM_POLAR_SURFACE_AREA>
165.82

> <JCHEM_REFRACTIVITY>
106.17290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(N'-hydroxycarbamimidoyl)methanimidamido]butyl}-2-(1-hydroxyindol-3-yl)-2-oxoacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0      12.798  -4.007   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.132  -3.237   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.132  -1.697   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      12.798  -0.927   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.465  -4.007   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.465  -5.547   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      16.799  -3.237   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.133  -4.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.466  -3.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.800  -4.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.134  -3.237   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      23.467  -4.007   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      24.801  -3.237   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      24.801  -1.697   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.135  -4.007   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.135  -5.547   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      27.468  -3.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.629  -1.706   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      29.136  -1.386   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      29.762   0.021   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.906  -2.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.412  -3.039   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.888  -4.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.858  -5.648   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.351  -5.328   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.875  -3.864   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   17   21                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀N₆O₄

Average Mass

360.3740 Da

Monoisotopic Mass

360.15460 Da

IUPAC Name

2-(1-hydroxy-1H-indol-3-yl)-N-{4-[(N'-hydroxycarbamimidoyl)methanimidamido]butyl}-2-oxoacetamide

Traditional Name

N-{4-[(N'-hydroxycarbamimidoyl)methanimidamido]butyl}-2-(1-hydroxyindol-3-yl)-2-oxoacetamide

CAS Registry Number

Not Available

SMILES

NC(=NO)C(=N)NCCCCNC(=O)C(=O)C1=CN(O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C16H20N6O4/c17-14(15(18)21-25)19-7-3-4-8-20-16(24)13(23)11-9-22(26)12-6-2-1-5-10(11)12/h1-2,5-6,9,25-26H,3-4,7-8H2,(H2,17,19)(H2,18,21)(H,20,24)

InChI Key

QKLWSBLPNXRDBT-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
Leucocoprinus birnbaumii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl ketone
Substituted pyrrole
Benzenoid
Amidoxime
Heteroaromatic compound
Vinylogous amide
Pyrrole
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid amidine
Carboxylic acid derivative
Azacycle
Amidine
Carboximidamide
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	-0.03	ALOGPS
logP	-0.91	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.03	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.17 m³·mol⁻¹	ChemAxon
Polarizability	37.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

136734815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide (NP0182642)

MOL for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

3D MOL for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

3D SDF for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

3D-SDF for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

PDB for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

3D PDB for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

SMILES for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

INCHI for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

Structure for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)

3D Structure for NP0182642 (n-(4-{[amino(n'-hydroxycarbamimidoyl)methylidene]amino}butyl)-2-(1-hydroxyindol-3-yl)-2-oxoacetamide)