NP-MRD: Showing NP-Card for 2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid (NP0280096)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 05:42:58 UTC

Updated at

2022-09-09 05:42:58 UTC

NP-MRD ID

NP0280096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid

Description

2-[N,3-dimethyl-2-(methylamino)butanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidic acid 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. 2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on 2-[N,3-dimethyl-2-(methylamino)butanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207422D          

 32 34  0  0  0  0            999 V2000
    8.8670    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    0.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6295   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920   -1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -2.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -2.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -4.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -4.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6295   -1.9781    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  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  1  0  0  0  0
 24 25  2  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
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
   -6.8395   -0.9601    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -0.7686    0.7195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -0.9130   -0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2156   -0.3945    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -0.5645    1.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.2779    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    0.5166   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    0.6972    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9055    2.1733    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    3.0327   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    3.3414   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    4.1850   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    4.7224   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    4.4273   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    3.5922   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.0695    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    0.1506   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.6019    1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -1.2440    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -0.3479    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.0593    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -2.3841    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -2.6067    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -1.4735    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409   -1.1891    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    0.0812    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    1.0592    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    0.7632    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -0.5067    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.3020   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -3.3286    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -2.7803   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3123   -1.8918    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5203   -0.1162    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090   -0.8706   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581   -1.1330    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.2575   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -0.4648   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    1.0569   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.1073   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    0.2928    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.3958    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    2.5416    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    2.9546   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    4.4439   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    5.3858   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    4.8317   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    3.3406   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.7170   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -2.1553    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -1.6321   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.0248    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.5465    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -3.1383    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -3.5019   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9566   -1.9440   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761    0.3217    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    2.0482    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    1.5623    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -2.3969   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.0567    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -3.5491    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -4.2781    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1319   -3.1461   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -3.6654   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -2.0383   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 30  1  0
 30 31  1  0
 30 32  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 10  1  0
 29 21  1  0
 29 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  6
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
M  END


  Mrv1652309092207422D          

 32 34  0  0  0  0            999 V2000
    8.8670    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    0.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6295   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920   -1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -2.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -2.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -4.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -4.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898   -4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6295   -1.9781    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  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  1  0  0  0  0
 24 25  2  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
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(O)=NCCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N4O2/c1-18(2)24(27-3)26(32)30(4)23(16-19-10-6-5-7-11-19)25(31)28-15-14-20-17-29-22-13-9-8-12-21(20)22/h5-13,17-18,23-24,27,29H,14-16H2,1-4H3,(H,28,31)

> <INCHI_KEY>
JWACXIROMWTVRE-UHFFFAOYSA-N

> <FORMULA>
C26H34N4O2

> <MOLECULAR_WEIGHT>
434.584

> <EXACT_MASS>
434.268176351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.156501372599536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[N,3-dimethyl-2-(methylamino)butanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidic acid

> <JCHEM_LOGP>
1.9395733986535422

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.16471261470677

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4863584363872127

> <JCHEM_PKA_STRONGEST_BASIC>
9.228769678906636

> <JCHEM_POLAR_SURFACE_AREA>
80.72

> <JCHEM_REFRACTIVITY>
128.77530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[N,3-dimethyl-2-(methylamino)butanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      16.552   0.309   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      15.012   0.309   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.242  -1.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.702  -1.025   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.932   0.309   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.932  -2.359   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.702  -3.692   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.392  -2.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.622  -1.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.082  -1.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.312  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.772  -2.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.002  -1.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.772   0.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.312   0.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.622  -3.692   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.392  -5.026   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.082  -3.692   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.312  -5.026   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.772  -5.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.002  -6.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.628  -7.767   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.484  -8.797   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.150  -8.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.685  -8.503   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.541  -7.473   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.861  -5.966   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.326  -5.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.470  -6.521   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.012  -2.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.552  -2.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.242  -3.692   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   24                                                  
CONECT   30    3   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-[N,3-Dimethyl-2-(methylamino)butanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidate	Generator

Chemical Formula

C₂₆H₃₄N₄O₂

Average Mass

434.5840 Da

Monoisotopic Mass

434.26818 Da

IUPAC Name

2-[N,3-dimethyl-2-(methylamino)butanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidic acid

Traditional Name

2-[N,3-dimethyl-2-(methylamino)butanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

CNC(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(O)=NCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C26H34N4O2/c1-18(2)24(27-3)26(32)30(4)23(16-19-10-6-5-7-11-19)25(31)28-15-14-20-17-29-22-13-9-8-12-21(20)22/h5-13,17-18,23-24,27,29H,14-16H2,1-4H3,(H,28,31)

InChI Key

JWACXIROMWTVRE-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
Xenorhabdus nematophila	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
Valine or derivatives
Alpha-amino acid amide
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
N-acyl-amine
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	1.94	ChemAxon
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	80.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.78 m³·mol⁻¹	ChemAxon
Polarizability	49.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

65327801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163062252

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid (NP0280096)

MOL for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

3D MOL for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

3D SDF for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

3D-SDF for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

PDB for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

3D PDB for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

SMILES for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

INCHI for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

Structure for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)

3D Structure for NP0280096 (2-[n,3-dimethyl-2-(methylamino)butanamido]-n-[2-(1h-indol-3-yl)ethyl]-3-phenylpropanimidic acid)