NP-MRD: Showing NP-Card for n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0181365)

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Record Information

Version

2.0

Created at

2022-09-03 19:52:11 UTC

Updated at

2022-09-03 19:52:11 UTC

NP-MRD ID

NP0181365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

Description

N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221522D          

 51 55  0  0  0  0            999 V2000
   -3.8837    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   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
   -0.5837    0.0165    0.0000 O   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 C   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
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   -0.9851   -3.2777    0.0000 C   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
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2776   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4087    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 21 22  1  0  0  0  0
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 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 33 24  1  4  0  0  0
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 48 49  2  0  0  0  0
 39 49  1  0  0  0  0
  8 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
   -8.9018    2.0081    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5398    0.6327    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3621    0.6094   -3.1954 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0009   -1.1946   -4.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -2.0889   -3.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8358   -2.3663   -3.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9370   -0.6077   -2.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5503   -0.0326   -1.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7343   -1.1878   -0.7347 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
 12 62  1  0
 13 63  1  1
 14 64  1  0
 14 65  1  0
 15 66  1  6
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  6
 25 76  1  6
 26 77  1  0
 26 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 36 84  1  0
 37 85  1  1
 38 86  1  0
 39 87  1  0
 39 88  1  0
 41 89  1  0
 42 90  1  0
 48 91  1  0
 49 92  1  0
 50 93  1  0
 51 94  1  6
 52 95  1  0
M  END


  Mrv1652309032221522D          

 51 55  0  0  0  0            999 V2000
   -3.8837    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   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
   -0.5837    0.0165    0.0000 O   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 C   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
    4.0668   -1.5229    0.0000 O   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 N   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
    0.0768   -2.3215    0.0000 O   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
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6366   -2.1755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887   -2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   -1.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 33 24  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 49  1  0  0  0  0
  8 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)N1CCCC(N=C(O)C2CC3CCC(O)CC3N2C(=O)C(CC2=CC=C(O)C=C2)N=C(O)C(O)CC2=CC=C(OS(O)(=O)=O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)

> <INCHI_KEY>
GIQUSRUOIKSAJD-UHFFFAOYSA-N

> <FORMULA>
C33H44N6O11S

> <MOLECULAR_WEIGHT>
732.81

> <EXACT_MASS>
732.278877435

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.661063297149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

> <JCHEM_LOGP>
0.4023443185283518

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3784537694624643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.151525974997811

> <JCHEM_PKA_STRONGEST_BASIC>
10.229172009000244

> <JCHEM_POLAR_SURFACE_AREA>
283.11999999999995

> <JCHEM_REFRACTIVITY>
192.11690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  N   UNK     0      -7.250   0.031   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.940   1.365   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -4.940  -1.303   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.090  -2.637   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.143  -4.334   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.821  -7.903   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.187  -4.838   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.217  -5.982   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.741  -7.447   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.723  -5.662   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.754  -6.806   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.199  -4.197   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.706  -3.877   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.181  -2.412   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.688  -2.092   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.718  -3.237   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.225  -2.916   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      14.255  -4.061   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0      15.286  -5.205   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.111  -5.091   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.400  -3.030   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.242  -4.701   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.736  -5.021   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.630   0.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   24   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   42   49                                                       
CONECT   49   48   39                                                       
CONECT   50    8    4   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
N-(1-Carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator
N-(1-Carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator
N-(1-Carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid	Generator

Chemical Formula

C₃₃H₄₄N₆O₁₁S

Average Mass

732.8100 Da

Monoisotopic Mass

732.27888 Da

IUPAC Name

N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

Traditional Name

N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

NC(=N)N1CCCC(N=C(O)C2CC3CCC(O)CC3N2C(=O)C(CC2=CC=C(O)C=C2)N=C(O)C(O)CC2=CC=C(OS(O)(=O)=O)C=C2)C1O

InChI Identifier

InChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)

InChI Key

GIQUSRUOIKSAJD-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Phenylsulfate
Amphetamine or derivatives
Arylsulfate
Indole or derivatives
Phenoxy compound
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Piperidine
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Alkanolamine
Alcohol
Organic nitrogen compound
Organopnictogen compound
Imine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	0.4	ChemAxon
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	283.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	192.12 m³·mol⁻¹	ChemAxon
Polarizability	74.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

162950271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0181365)

MOL for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D MOL for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D SDF for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D-SDF for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

PDB for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D PDB for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

SMILES for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

INCHI for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

Structure for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D Structure for NP0181365 (n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({1,2-dihydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)