NP-MRD: Showing NP-Card for 2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid (NP0272874)

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Record Information

Version

2.0

Created at

2022-09-08 19:42:14 UTC

Updated at

2022-09-08 19:42:14 UTC

NP-MRD ID

NP0272874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid

Description

2-(N,2-dimethyloct-7-ynamido)-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic 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. 2-(N,2-dimethyloct-7-ynamido)-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503082D          

 48 49  0  0  0  0            999 V2000
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  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  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  3  0  0  0  0
  8 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   11.2857   -2.6521    1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128   -1.7182    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -0.5887    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722   -0.2800    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -1.5241    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103   -1.3063   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108   -0.1867   -1.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4452    0.0330   -2.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1446    1.2119   -0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.0832    0.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    0.1752   -0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1870    0.5283    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.9026   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.8346   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.1309   -1.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -2.3226   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -0.4194   -1.7306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8151    0.9860   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.7438   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
  7 58  1  1
  8 59  1  0
  8 60  1  0
  8 61  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  1 49  1  0
 47 98  1  0
 47 99  1  0
 45 97  1  0
 44 96  1  0
M  END


  Mrv1533004161503082D          

 48 49  0  0  0  0            999 V2000
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  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  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  3  0  0  0  0
  8 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC(N(C)C(=O)C(C)N(C)C(=O)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C)CCCCC#C)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)

> <INCHI_KEY>
JAYHQHZOWYDLDQ-UHFFFAOYSA-N

> <FORMULA>
C37H51N5O6

> <MOLECULAR_WEIGHT>
661.844

> <EXACT_MASS>
661.383934382

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92913041348794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-({1-[(1-{[1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}carbamoyl)-2-phenylethyl]-N,2-dimethyloct-7-ynamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.308856035999998

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.821010200121584

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.618159061025288

> <JCHEM_PKA_STRONGEST_BASIC>
-0.820271762697865

> <JCHEM_POLAR_SURFACE_AREA>
142.35

> <JCHEM_REFRACTIVITY>
184.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-({1-[(1-{[1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}carbamoyl)-2-phenylethyl]-N,2-dimethyloct-7-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      25.340 -17.710   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      18.672 -12.320   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.338  -8.470   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670  -8.470   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.670  -5.390   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.673 -13.090   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      21.339 -10.780   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    8   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    6   48                                                       
CONECT   48   47    3                                                       
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-(N,2-Dimethyloct-7-ynamido)-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidate	Generator

Chemical Formula

C₃₇H₅₁N₅O₆

Average Mass

661.8440 Da

Monoisotopic Mass

661.38393 Da

IUPAC Name

N-[1-({1-[(1-{[1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}carbamoyl)-2-phenylethyl]-N,2-dimethyloct-7-ynamide

Traditional Name

N-[1-({1-[(1-{[1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}carbamoyl)-2-phenylethyl]-N,2-dimethyloct-7-ynamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(N(C)C(=O)C(C)N(C)C(=O)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C)CCCCC#C)C(N)=O)C=C1

InChI Identifier

InChI=1S/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)

InChI Key

JAYHQHZOWYDLDQ-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
Alanine or derivatives
Amphetamine or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
N-acyl-amine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxamide group
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Ether
Acetylide
Carboximidic acid derivative
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.77	ALOGPS
logP	3.31	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.35 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	184.71 m³·mol⁻¹	ChemAxon
Polarizability	71.93 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

73316724

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,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid (NP0272874)

MOL for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

3D MOL for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

3D SDF for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

3D-SDF for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

PDB for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

3D PDB for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

SMILES for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

INCHI for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

Structure for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)

3D Structure for NP0272874 (2-(n,2-dimethyloct-7-ynamido)-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]ethyl}-3-phenylpropanimidic acid)