NP-MRD: Showing NP-Card for 5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid (NP0193263)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 10:39:57 UTC

Updated at

2022-09-04 10:39:57 UTC

NP-MRD ID

NP0193263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid

Description

5-Carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)butylidene]amino}-N,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)butylidene]amino}-N,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042212392D          

 49 50  0  0  0  0            999 V2000
    3.9613    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -2.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    2.9295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    5.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    7.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770    8.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770    9.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915    9.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   10.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1060    9.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    6.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    7.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    2.1045    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  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 20 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
 15 24  1  0  0  0  0
 19 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END


  Mrv1652309042212392D          

 49 50  0  0  0  0            999 V2000
    3.9613    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    0.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -2.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    2.9295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    5.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    7.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770    8.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770    9.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915    9.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   10.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1060    9.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    6.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    7.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    2.1045    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  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 20 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
 15 24  1  0  0  0  0
 19 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C(NC)C(C)(C)C1=CN(C)C2=CC=CC=C12)C(=O)N(C)C(C=C(C)C(O)=NC(CCCNC(N)=N)C(O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H58N8O5/c1-11-22(4)29(42-32(46)30(39-8)36(6,7)25-20-43(9)27-17-13-12-15-24(25)27)33(47)44(10)28(21(2)3)19-23(5)31(45)41-26(34(48)49)16-14-18-40-35(37)38/h12-13,15,17,19-22,26,28-30,39H,11,14,16,18H2,1-10H3,(H,41,45)(H,42,46)(H,48,49)(H4,37,38,40)

> <INCHI_KEY>
LMCLNMYLTMLUSE-UHFFFAOYSA-N

> <FORMULA>
C36H58N8O5

> <MOLECULAR_WEIGHT>
682.911

> <EXACT_MASS>
682.453017

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.36384780217641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)butylidene]amino}-N,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid

> <JCHEM_LOGP>
0.908908098123285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.9280300080187827

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3090422113681557

> <JCHEM_PKA_STRONGEST_BASIC>
12.122118306007065

> <JCHEM_POLAR_SURFACE_AREA>
201.65

> <JCHEM_REFRACTIVITY>
203.26980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-N,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.394   6.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.728   5.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.728   3.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.394   3.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.062   3.158   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.062   1.618   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.728   0.848   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.394   1.618   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.728  -0.692   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.062  -1.462   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.062  -3.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.394  -1.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.164  -2.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.624  -0.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.061  -2.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.900  -3.763   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.393  -4.083   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.767  -5.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.623  -2.750   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.117  -2.429   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.641  -0.965   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.672   0.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.178  -0.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.654  -1.605   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.395   3.928   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.729   3.158   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      11.395   5.468   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.062   6.238   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.729   6.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.729   7.778   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.063   8.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.396   7.778   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.063  10.088   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.729  10.858   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      15.396  10.858   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      15.396  12.398   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.730  13.168   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.730  14.708   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.064  15.478   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      18.064  17.018   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      19.397  17.788   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      19.397  19.328   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      20.731  17.018   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      14.063  13.168   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.729  12.398   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.063  14.708   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.063   5.468   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.396   6.238   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.063   3.928   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   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15   19                                                  
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   29   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
5-Carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)butylidene]amino}-N,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoate	Generator

Chemical Formula

C₃₆H₅₈N₈O₅

Average Mass

682.9110 Da

Monoisotopic Mass

682.45302 Da

IUPAC Name

5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)butylidene]amino}-N,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid

Traditional Name

5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-N,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(NC)C(C)(C)C1=CN(C)C2=CC=CC=C12)C(=O)N(C)C(C=C(C)C(O)=NC(CCCNC(N)=N)C(O)=O)C(C)C

InChI Identifier

InChI=1S/C36H58N8O5/c1-11-22(4)29(42-32(46)30(39-8)36(6,7)25-20-43(9)27-17-13-12-15-24(25)27)33(47)44(10)28(21(2)3)19-23(5)31(45)41-26(34(48)49)16-14-18-40-35(37)38/h12-13,15,17,19-22,26,28-30,39H,11,14,16,18H2,1-10H3,(H,41,45)(H,42,46)(H,48,49)(H4,37,38,40)

InChI Key

LMCLNMYLTMLUSE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Arginine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-alkylindole
3-alkylindole
Indole or derivatives
Indole
Aralkylamine
Benzenoid
Fatty acyl
Fatty amide
Substituted pyrrole
N-acyl-amine
N-methylpyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Guanidine
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Carboximidamide
Secondary amine
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Imine
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen 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	0.91	ChemAxon
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	12.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	201.65 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	203.27 m³·mol⁻¹	ChemAxon
Polarizability	76.36 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

163104898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid (NP0193263)

MOL for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

3D MOL for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

3D SDF for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

3D-SDF for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

PDB for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

3D PDB for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

SMILES for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

INCHI for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

Structure for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)

3D Structure for NP0193263 (5-carbamimidamido-2-{[1-hydroxy-4-(2-{[1-hydroxy-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butylidene]amino}-n,3-dimethylpentanamido)-2,5-dimethylhex-2-en-1-ylidene]amino}pentanoic acid)