NP-MRD: Showing NP-Card for (2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid (NP0160919)

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Record Information

Version

2.0

Created at

2022-09-02 18:59:29 UTC

Updated at

2024-09-12 20:39:52 UTC

NP-MRD ID

NP0160919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid

Description

Based on a literature review very few articles have been published on (2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid.

Structure

MOL SDF PDB SMILES InChI

NP0160919
  Mrv2104 05272323123D          

 96100  0  0  0  0            999 V2000
    6.8685   -1.1849    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.4146    0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9476   -0.1543    1.6320 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8451    0.2343    2.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.0733    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5948    0.8604   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    1.7387   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -0.4079   -1.0437 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.2643   -0.4067   -2.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1604   -0.2039   -3.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8479   -0.4536   -2.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2894   -1.0025   -1.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2703   -0.8864   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.5715    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.2541   -0.4758 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0665   -1.4232    0.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0469   -0.2252    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.2185    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.2872   -0.8574 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0390    1.4588   -1.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6025    2.7423   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3479    4.0242   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    5.0701    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    6.2601   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    6.4262   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    5.4172   -2.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    4.2235   -1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    1.0458   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.2429   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    1.5540   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    0.9859    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052   -0.2303    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470   -1.3689    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -1.2793    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -2.0193    2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -2.8426    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -3.1644    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587   -2.4103   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -3.2074    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.8144    0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7197   -3.9264    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -4.1303    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -5.1261    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -5.9362   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -5.7492   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -4.7510   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    2.2915    1.4969 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.0707    2.2738    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    3.5454    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631   -0.8196    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088   -2.1298   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -0.4761   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -2.1593    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   -1.9077    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -0.4801    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    0.6600    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.6390    3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    0.9610    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    1.2676    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    0.3703   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -1.3875   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -0.8914   -4.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    0.8157   -3.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1628   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.4808   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -2.0802   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -1.7487   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.3264    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.1190   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    1.6269   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    2.9206   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    2.5787    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    4.9695    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    7.0537    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    7.3483   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    5.5506   -3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730    3.4632   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    2.2831    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558    1.3248    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256   -0.4318   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -0.5220    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -1.8209    3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -3.8928   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -2.5459   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -2.7782   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -3.5179    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -5.2837    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -6.7161   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -6.3871   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -4.6356   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    3.0964    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    1.3592    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    2.3773    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    3.5659    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    3.7295   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    4.3890    1.4786 H   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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M  END

NP0160919
  Mrv2104 05272323123D          

 96100  0  0  0  0            999 V2000
    6.8685   -1.1849    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.4146    0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9476   -0.1543    1.6320 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8451    0.2343    2.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.0733    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5948    0.8604   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    1.7387   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -0.4079   -1.0437 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.2643   -0.4067   -2.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1604   -0.2039   -3.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8479   -0.4536   -2.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2894   -1.0025   -1.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2703   -0.8864   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.5715    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.2541   -0.4758 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0665   -1.4232    0.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0469   -0.2252    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.2185    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.2872   -0.8574 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0390    1.4588   -1.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6025    2.7423   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3479    4.0242   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    5.0701    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    6.2601   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9701    0.2429   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    1.5540   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    0.9859    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052   -0.2303    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470   -1.3689    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -1.2793    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -2.0193    2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -2.8426    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -3.1644    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587   -2.4103   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -3.2074    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.8144    0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7197   -3.9264    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -4.1303    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -5.1261    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -5.9362   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -5.7492   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -4.7510   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    2.2915    1.4969 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.0707    2.2738    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    3.5454    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631   -0.8196    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088   -2.1298   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -0.4761   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -2.1593    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7953    0.6600    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.6390    3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    0.9610    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    1.2676    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7327   -1.3875   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -0.8914   -4.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    0.8157   -3.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1628   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.4808   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -2.0802   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -1.7487   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.3264    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.1190   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    1.6269   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    2.9206   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7665    4.9695    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    7.0537    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    7.3483   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    5.5506   -3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730    3.4632   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    2.2831    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558    1.3248    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256   -0.4318   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -0.5220    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -1.8209    3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -3.8928   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -2.5459   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -2.7782   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -3.5179    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -5.2837    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -6.7161   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -6.3871   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -4.6356   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    3.0964    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    1.3592    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    2.3773    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    3.5659    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    3.7295   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    4.3890    1.4786 H   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
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  6  7  2  0  0  0  0
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  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 12  8  1  0  0  0  0
 40 16  1  0  0  0  0
 46 41  1  0  0  0  0
 27 22  1  0  0  0  0
 38 33  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
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  5 59  1  6  0  0  0
  9 60  1  0  0  0  0
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 48 93  1  0  0  0  0
 49 94  1  0  0  0  0
 49 95  1  0  0  0  0
 49 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])=C([H])C2=C([H])C([H])=C(O[C@]1([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])=C2[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/t26-,31-,32-,33-,34+,35-/s2

> <INCHI_KEY>
JMILOTKBOBTKBB-OEWXEGSKNA-N

> <FORMULA>
C39H47N5O5

> <MOLECULAR_WEIGHT>
665.835

> <EXACT_MASS>
665.357719633

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.75358477965382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(3R,4R,7R,10E)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S,3R)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

> <JCHEM_LOGP>
4.511198698999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.36030141707105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91490449623986

> <JCHEM_PKA_STRONGEST_BASIC>
8.08976154804803

> <JCHEM_POLAR_SURFACE_AREA>
120.08000000000001

> <JCHEM_REFRACTIVITY>
188.5714999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(3R,4R,7R,10E)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S,3R)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0160919                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       6.869  -1.185   0.220  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.567  -1.415   0.975  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.948  -0.154   1.632  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.845   0.234   2.823  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.687   1.073   0.676  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.595   0.860  -0.443  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.854   1.739  -0.884  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.603  -0.408  -1.044  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.264  -0.407  -2.334  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.160  -0.204  -3.372  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.848  -0.454  -2.635  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.289  -1.002  -1.285  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.270  -0.886  -0.127  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.571  -0.572   1.016  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.016  -1.254  -0.476  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.067  -1.423   0.564  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.047  -0.225   0.425  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.703   0.219   1.365  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.186   0.287  -0.857  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.039   1.459  -1.164  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.603   2.742  -0.433  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.348   4.024  -0.763  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.329   5.070   0.175  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.020   6.260  -0.062  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.739   6.426  -1.241  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.734   5.417  -2.200  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.043   4.223  -1.963  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.539   1.046  -1.093  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.970   0.243  -1.924  0.00  0.00           O+0
HETATM   30  N   UNK     0      -5.288   1.554  -0.038  0.00  0.00           N+0
HETATM   31  C   UNK     0      -6.423   0.986   0.534  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.905  -0.230   0.200  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.147  -1.369   0.810  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.560  -1.279   2.078  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.415  -2.019   2.363  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.882  -2.843   1.381  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.628  -3.164   0.250  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.759  -2.410  -0.043  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.571  -3.207   1.526  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.757  -2.814   0.403  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.720  -3.926   0.256  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.271  -4.130   1.235  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.234  -5.126   1.065  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.216  -5.936  -0.069  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.231  -5.749  -1.034  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.731  -4.751  -0.875  0.00  0.00           C+0
HETATM   47  N   UNK     0       4.395   2.292   1.497  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.071   2.274   2.122  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.620   3.545   0.783  0.00  0.00           C+0
HETATM   50  H   UNK     0       7.663  -0.820   0.876  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.209  -2.130  -0.220  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.746  -0.476  -0.603  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.761  -2.159   1.759  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.846  -1.908   0.311  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.987  -0.480   2.051  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.795   0.660   2.486  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.064  -0.639   3.446  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.354   0.961   3.475  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.623   1.268   0.141  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.036   0.370  -2.396  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.733  -1.387  -2.468  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.288  -0.891  -4.215  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.180   0.816  -3.768  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.210  -1.163  -3.175  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.282   0.481  -2.527  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.476  -2.080  -1.395  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.157  -1.749  -1.354  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.619  -1.326   1.560  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.411   0.119  -1.487  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.861   1.627  -2.235  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.540   2.921  -0.649  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.669   2.579   0.648  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.767   4.970   1.101  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.999   7.054   0.681  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.289   7.348  -1.422  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.285   5.551  -3.123  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.073   3.463  -2.740  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.864   2.283   0.526  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.556   1.325   1.566  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.026  -0.432  -0.868  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.866  -0.522   2.791  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.868  -1.821   3.280  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.271  -3.893  -0.477  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.235  -2.546  -1.010  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.332  -2.778  -0.532  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.297  -3.518   2.137  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.990  -5.284   1.827  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.966  -6.716  -0.196  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.210  -6.387  -1.915  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.501  -4.636  -1.636  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.988   3.096   2.838  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.909   1.359   2.698  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.245   2.377   1.413  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.623   3.566   0.346  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.894   3.729  -0.010  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.573   4.389   1.479  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5   55                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3    6   47   59                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   60   61                                             
CONECT   10    9   11   62   63                                             
CONECT   11   10   12   64   65                                             
CONECT   12   11   13    8   66                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   67                                                  
CONECT   16   15   17   40   68                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   69                                                  
CONECT   20   19   21   28   70                                             
CONECT   21   20   22   71   72                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   25   74                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   22   77                                                  
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   78                                                  
CONECT   31   30   32   79                                                  
CONECT   32   31   33   80                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   81                                                  
CONECT   35   34   36   82                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   83                                                  
CONECT   38   37   33   84                                                  
CONECT   39   36   40                                                       
CONECT   40   39   41   16   85                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43   86                                                  
CONECT   43   42   44   87                                                  
CONECT   44   43   45   88                                                  
CONECT   45   44   46   89                                                  
CONECT   46   45   41   90                                                  
CONECT   47    5   48   49                                                  
CONECT   48   47   91   92   93                                             
CONECT   49   47   94   95   96                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   49                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[(3R,4R,7R,10E)-7-Benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2S,3R)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidate	Generator

Chemical Formula

C₃₉H₄₇N₅O₅

Average Mass

665.8350 Da

Monoisotopic Mass

665.35772 Da

IUPAC Name

(2R)-N-[(3R,4R,7R,10E)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S,3R)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

Traditional Name

(2R)-N-[(3R,4R,7R,10E)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S,3R)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)[C@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])=C([H])C2=C([H])C([H])=C(O[C@]1([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])=C2[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/t26-,31-,32-,33-,34+,35-/s2

InChI Key

JMILOTKBOBTKBB-OEWXEGSKNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	4.51	ChemAxon
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.57 m³·mol⁻¹	ChemAxon
Polarizability	71.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid (NP0160919)

MOL for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

3D MOL for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

3D SDF for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

3D-SDF for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

PDB for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

3D PDB for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

SMILES for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

INCHI for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

Structure for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)

3D Structure for NP0160919 ((2r)-n-[(3r,4r,7r,10e)-7-benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[(2s,3r)-2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid)