NP-MRD: Showing NP-Card for (2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid (NP0323724)

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Record Information

Version

2.0

Created at

2022-09-12 03:20:24 UTC

Updated at

2022-09-12 03:20:24 UTC

NP-MRD ID

NP0323724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid

Description

Dragonamide A belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Dragonamide A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid was first documented in 2007 (PMID: 17441769). Based on a literature review very few articles have been published on dragonamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205202D          

 47 47  0  0  1  0            999 V2000
    6.3921  -12.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973  -12.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663  -12.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189  -12.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879  -12.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7405  -12.4233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8241  -13.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095  -11.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3258  -11.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621  -12.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457  -13.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8310  -11.7956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5836  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673  -12.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2526  -11.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1690  -10.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0052  -11.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6742  -11.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5906  -10.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4268  -11.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104  -12.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958  -11.3611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8484  -11.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320  -12.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5174  -11.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4337  -10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2700  -11.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9390  -11.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6916  -11.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3605  -10.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1131  -11.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1968  -12.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5278  -12.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7752  -12.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3536  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1062  -12.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6846  -12.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0122  -10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6811  -10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2596  -10.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0888  -12.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414  -13.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4199  -13.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7474  -10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948  -10.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

106106  0  0  0  0  0  0  0  0999 V2000
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    7.3267    2.4388    0.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    2.1808   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    3.1142   -1.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    0.9049   -0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9591    0.0131   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -0.2045   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -1.2705   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2318   -2.2540    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.2771    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -2.4923    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -0.3617    0.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2030    0.0164    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3844   -0.9145    0.2326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -2.1208    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5187    0.8723   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -0.5710   -1.2881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6653    0.2538   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646    1.6809   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.3808   -3.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 12  7  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 34 84  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 33 83  1  6
 38 91  1  0
 38 92  1  0
 38 93  1  0
 41 94  1  6
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 48106  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 25 72  1  6
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 17 61  1  1
 18 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
  5 50  1  1
  6 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
  4 49  1  0
  2  1  1  0
M  END


  Mrv1652309122205202D          

 47 47  0  0  1  0            999 V2000
    6.3921  -12.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973  -12.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663  -12.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189  -12.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879  -12.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7405  -12.4233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8241  -13.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095  -11.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3258  -11.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621  -12.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457  -13.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8310  -11.7956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5836  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673  -12.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2526  -11.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1690  -10.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0052  -11.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6742  -11.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5906  -10.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4268  -11.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104  -12.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958  -11.3611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8484  -11.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320  -12.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5174  -11.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4337  -10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2700  -11.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9390  -11.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6916  -11.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3605  -10.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1131  -11.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1968  -12.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5278  -12.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7752  -12.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3536  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1062  -12.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6846  -12.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0122  -10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6811  -10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2596  -10.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0888  -12.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414  -13.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4199  -13.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7474  -10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948  -10.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](N(C)C(=O)[C@@H](C)CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C37H59N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-19,21-22,24-27,29-32H,14-15,17,20,23H2,2-12H3,(H2,38,43)/t27-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
LFBMRFDBJDFLTN-QDNWXXHKSA-N

> <FORMULA>
C37H59N5O5

> <MOLECULAR_WEIGHT>
653.909

> <EXACT_MASS>
653.45162002

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.8632036015731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-N,2-dimethyloct-7-ynamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-phenylpropanimidic acid

> <JCHEM_LOGP>
2.871041692706395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.370737201998175

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7915442454131023

> <JCHEM_PKA_STRONGEST_BASIC>
12.723691542837745

> <JCHEM_POLAR_SURFACE_AREA>
125.32

> <JCHEM_REFRACTIVITY>
196.4527000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-N,2-dimethyloct-7-ynamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      11.932 -22.469   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.742 -23.731   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.990 -22.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.395 -23.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.644 -22.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.049 -23.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.205 -24.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.298 -22.289   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.142 -20.757   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      22.703 -22.920   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      22.859 -24.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.951 -22.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.356 -22.649   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.512 -24.181   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      26.605 -21.748   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      26.449 -20.216   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.010 -22.379   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.259 -21.478   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      29.102 -19.946   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      30.663 -22.109   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      30.819 -23.641   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.912 -21.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.317 -21.838   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.473 -23.370   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      34.566 -20.937   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      34.410 -19.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.971 -21.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.219 -20.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.624 -21.298   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.873 -20.396   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.278 -21.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.434 -22.559   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.185 -23.460   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.780 -22.830   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.127 -23.100   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      37.532 -23.731   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      34.878 -24.001   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      31.756 -19.675   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.005 -18.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.351 -19.045   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.166 -23.911   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.571 -24.542   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.917 -24.812   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.795 -20.486   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.044 -19.585   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.390 -19.856   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   45                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   23   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   18   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   13   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₉N₅O₅

Average Mass

653.9090 Da

Monoisotopic Mass

653.45162 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-N,2-dimethyloct-7-ynamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-phenylpropanimidic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-N,2-dimethyloct-7-ynamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N(C)C(=O)[C@@H](C)CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(O)=N

InChI Identifier

InChI=1S/C37H59N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-19,21-22,24-27,29-32H,14-15,17,20,23H2,2-12H3,(H2,38,43)/t27-,29-,30-,31-,32-/m0/s1

InChI Key

LFBMRFDBJDFLTN-QDNWXXHKSA-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 phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Valine or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Acetylide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

terminal acetylenic compound (CHEBI:65584 )
lipopeptide (CHEBI:65584 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.87	ChemAxon
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	12.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.32 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	196.45 m³·mol⁻¹	ChemAxon
Polarizability	72.86 Å³	ChemAxon
Number of Rings	1	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

C00039048

Chemspider ID

9846633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11671902

PDB ID

Not Available

ChEBI ID

65584

Good Scents ID

Not Available

References

General References

McPhail KL, Correa J, Linington RG, Gonzalez J, Ortega-Barria E, Capson TL, Gerwick WH: Antimalarial linear lipopeptides from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula. J Nat Prod. 2007 Jun;70(6):984-8. doi: 10.1021/np0700772. Epub 2007 Apr 19. [PubMed:17441769 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid (NP0323724)

MOL for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

3D MOL for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

3D SDF for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

3D-SDF for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

PDB for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

3D PDB for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

SMILES for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

INCHI for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

Structure for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)

3D Structure for NP0323724 ((2s)-2-[(2s)-2-[(2s)-2-[(2s)-2-[(2s)-n,2-dimethyloct-7-ynamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-n,3-dimethylbutanamido]-3-phenylpropanimidic acid)