NP-MRD: Showing NP-Card for 2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid (NP0286364)

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Record Information

Version

2.0

Created at

2022-09-09 14:54:25 UTC

Updated at

2022-09-09 14:54:25 UTC

NP-MRD ID

NP0286364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid

Description

2-(5-Methoxy-N-methyldec-9-ynamido)-N-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. 2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid is found in Oscillatoria nigro-viridis. 2-(5-Methoxy-N-methyldec-9-ynamido)-N-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171510552D          

 61 61  0  0  0  0            999 V2000
   -0.9393   -2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -0.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -1.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -0.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -0.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2491   -2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8766   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4191   -2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110   -1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6570   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3351   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811   -1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1834   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8615   -2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2673   -2.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455   -3.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -0.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    1.8481    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  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  3  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 17 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

140140  0  0  0  0  0  0  0  0999 V2000
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   11.9206   -0.2772   -5.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7235   -0.0154   -3.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4134    0.6895   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526    1.0771   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8689   -0.0067   -1.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5064    0.7847    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709   -0.0483    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.9798    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.3493    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385   -0.3769    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.2438    2.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    0.3622    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.7730    2.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7274   -0.2788    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.5116    2.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3944   -1.2890    2.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1330   -2.3313   -0.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.4174    1.3241    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8723    0.2752    2.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4219    0.1713    3.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135    1.4091   -3.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.4190    2.6500   -4.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9083   -2.0847   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2571   -0.6427   -7.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5798    0.6308   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    0.0495   -4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0286364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(OC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(NC(=O)C(C(C)CC)N(C)C(=O)CCCC(CCCC#C)OC)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H79N5O10/c1-16-19-20-23-33(59-14)24-21-26-35(52)49(12)39(31(10)17-2)42(54)47-36(28(4)5)41(53)48-37(29(6)7)43(55)50(13)38(30(8)9)46(58)61-40(32(11)18-3)44(56)51-27-22-25-34(51)45(57)60-15/h1,28-34,36-40H,17-27H2,2-15H3,(H,47,54)(H,48,53)

> <INCHI_KEY>
XKUKFJXRMIGFKU-UHFFFAOYSA-N

> <FORMULA>
C46H79N5O10

> <MOLECULAR_WEIGHT>
862.163

> <EXACT_MASS>
861.582693764

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
96.29760355771897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-(2-{[2-(2-{2-[2-(5-methoxy-N-methyldec-9-ynamido)-3-methylpentanamido]-3-methylbutanamido}-N,3-dimethylbutanamido)-3-methylbutanoyl]oxy}-3-methylpentanoyl)pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.740995822333331

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.254445989811288

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198477123460156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7728844664617122

> <JCHEM_POLAR_SURFACE_AREA>
180.95999999999998

> <JCHEM_REFRACTIVITY>
232.62610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-(2-{[2-(2-{2-[2-(5-methoxy-N-methyldec-9-ynamido)-3-methylpentanamido]-3-methylbutanamido}-N,3-dimethylbutanamido)-3-methylbutanoyl]oxy}-3-methylpentanoyl)pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.753  -5.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.627  -3.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.893  -3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.285  -3.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.766  -1.497   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.374  -0.840   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.108  -1.717   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.234  -3.251   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.285  -1.059   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.411   0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.804   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.145   1.353   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.551  -1.936   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.424  -3.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.943  -1.278   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.070   0.257   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.209  -2.155   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.601  -1.497   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.867  -2.374   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.741  -3.909   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.260  -1.717   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.526  -2.594   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      11.918  -1.936   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.045  -0.401   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.184  -2.813   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.057  -4.348   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.665  -5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.323  -5.225   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.197  -6.760   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      14.576  -2.155   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.703  -0.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.842  -3.032   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.716  -4.567   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.235  -2.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.501  -3.251   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.893  -2.594   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.159  -3.471   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.551  -2.813   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.817  -3.690   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.210  -3.032   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.476  -3.909   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.741  -4.786   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.032  -5.005   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.298  -5.883   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.386  -0.182   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.779   0.476   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.120   0.695   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.082  -3.690   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.348  -4.567   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.690  -4.348   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.032  -0.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.905   0.914   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      -5.424  -1.278   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -5.711  -2.791   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.238  -2.987   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.896  -1.594   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.775  -0.538   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.970   0.989   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.391   1.584   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.745   1.922   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.940   3.450   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   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   48                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   37   44                                                       
CONECT   44   43                                                            
CONECT   45   21   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   17   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   53   58                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

View in JSmol

Synonyms

Value	Source
2-(5-Methoxy-N-methyldec-9-ynamido)-N-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidate	Generator

Chemical Formula

C₄₆H₇₉N₅O₁₀

Average Mass

862.1630 Da

Monoisotopic Mass

861.58269 Da

IUPAC Name

methyl 1-(2-{[2-(2-{2-[2-(5-methoxy-N-methyldec-9-ynamido)-3-methylpentanamido]-3-methylbutanamido}-N,3-dimethylbutanamido)-3-methylbutanoyl]oxy}-3-methylpentanoyl)pyrrolidine-2-carboxylate

Traditional Name

methyl 1-(2-{[2-(2-{2-[2-(5-methoxy-N-methyldec-9-ynamido)-3-methylpentanamido]-3-methylbutanamido}-N,3-dimethylbutanamido)-3-methylbutanoyl]oxy}-3-methylpentanoyl)pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(C)C(OC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(NC(=O)C(C(C)CC)N(C)C(=O)CCCC(CCCC#C)OC)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)OC

InChI Identifier

InChI=1S/C46H79N5O10/c1-16-19-20-23-33(59-14)24-21-26-35(52)49(12)39(31(10)17-2)42(54)47-36(28(4)5)41(53)48-37(29(6)7)43(55)50(13)38(30(8)9)46(58)61-40(32(11)18-3)44(56)51-27-22-25-34(51)45(57)60-15/h1,28-34,36-40H,17-27H2,2-15H3,(H,47,54)(H,48,53)

InChI Key

XKUKFJXRMIGFKU-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
Oscillatoria nigro-viridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Aminocyclitol or derivatives
Cyclohexanol
Cyclohexylamine
Cyclitol or derivatives
Monosaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
1,3-aminoalcohol
Secondary alcohol
1,2-aminoalcohol
Acetal
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Organoheterocyclic compound
Primary alcohol
Primary amine
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Primary aliphatic amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.04	ALOGPS
logP	5.74	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	180.96 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	232.63 m³·mol⁻¹	ChemAxon
Polarizability	96.3 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

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

74423118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid (NP0286364)

MOL for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

3D MOL for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

3D SDF for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

3D-SDF for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

PDB for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

3D PDB for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

SMILES for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

INCHI for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

Structure for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)

3D Structure for NP0286364 (2-(5-methoxy-n-methyldec-9-ynamido)-n-{1-[(1-{[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-methylpropyl)-c-hydroxycarbonimidoyl]-2-methylpropyl}-3-methylpentanimidic acid)