NP-MRD: Showing NP-Card for 6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid (NP0306709)

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Record Information

Version

2.0

Created at

2022-09-10 23:21:41 UTC

Updated at

2022-09-10 23:21:41 UTC

NP-MRD ID

NP0306709

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid

Description

6-Amino-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)hexanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 6-amino-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)hexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201212D          

 62 64  0  0  0  0            999 V2000
    7.2700    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535    1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    2.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    3.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    4.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    4.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    5.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    5.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    6.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    5.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    6.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    5.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    5.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    6.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722    7.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    7.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    8.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    7.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999    8.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876    9.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    9.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8578    9.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630   10.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928    9.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071    6.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020    6.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297    7.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369    6.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0543    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2471    7.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769    6.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8821    7.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7317    5.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615    4.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563    3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6687    3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4861    2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    3.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6159    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    3.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749    1.8055    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  4  0  0  0
 48 42  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
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 54 59  1  0  0  0  0
 60 51  1  4  0  0  0
 60 61  2  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
    2.2821   -4.3374   -2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -3.4480   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -2.5611   -0.6636 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5467   -3.3420    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.4668   -0.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5842   -0.6425   -1.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.2827   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    0.9185   -2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.7933   -1.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4893    0.5991   -2.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    0.4601   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.2829   -3.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    0.4866   -1.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995   -0.1016   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3512    0.0222    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    1.4637    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311    1.6036    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222    0.9891    2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    1.6220    1.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    0.5523   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.5079   -2.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    0.1131   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    2.2477   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0458    2.2539    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0524    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    3.4343    0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.7325    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6618    3.4118   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    4.6230   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    5.6144   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    6.7874   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    7.0182   -2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    6.0536   -2.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    4.8569   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    2.5819    1.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    3.1459    3.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    1.2890    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    1.1479    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    0.0144    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7556   -0.9757    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644   -1.0242    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -1.2101    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495   -0.8963    2.5994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584   -0.6956    4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -0.4559   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -1.3763   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2593   -5.0393   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2654   -7.2281    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -6.7419    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -5.4190    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -4.5642    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.2141    0.1961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -1.9764    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -2.1404    2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -5.1844   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -3.7736   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -4.7709   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -2.7984   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -4.1168   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -2.0194   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -3.8263   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -4.1440    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -2.7010    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.8247    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    1.0429   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.2500   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1368    2.6727    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6496    0.9692    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -0.7265   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    2.7612   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    2.7285   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    1.8664    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112201212D          

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M  END
> <DATABASE_ID>
NP0306709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(O)=NC)N=C(O)C(CCC2=CC=CC=C2)N=C1O)N=C(O)NC(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N9O9/c1-5-28(2)37-41(58)48-32(23-22-29-16-8-6-9-17-29)38(55)49-34(27-36(54)46-3)42(59)53(4)35(26-30-18-10-7-11-19-30)40(57)47-25-15-13-20-31(39(56)52-37)50-44(62)51-33(43(60)61)21-12-14-24-45/h6-11,16-19,28,31-35,37H,5,12-15,20-27,45H2,1-4H3,(H,46,54)(H,47,57)(H,48,58)(H,49,55)(H,52,56)(H,60,61)(H2,50,51,62)

> <INCHI_KEY>
WIMPFEJXSKXADJ-UHFFFAOYSA-N

> <FORMULA>
C44H65N9O9

> <MOLECULAR_WEIGHT>
864.058

> <EXACT_MASS>
863.490524709

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.90100109367923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)hexanoic acid

> <JCHEM_LOGP>
3.314615940330517

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7278572459346626

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.219576455308273

> <JCHEM_PKA_STRONGEST_BASIC>
10.20550667394202

> <JCHEM_POLAR_SURFACE_AREA>
291.20000000000005

> <JCHEM_REFRACTIVITY>
232.92389999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.571   2.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.055   2.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.153   3.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.637   3.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.768   4.937   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.495   4.071   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.277   5.014   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.799   4.583   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.798   6.463   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.258   6.463   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.488   7.797   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.258   9.130   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.948   7.797   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.178   9.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.638   9.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.868  10.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.328  10.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.558  11.798   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.018  11.798   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.948  10.464   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.178  11.798   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.488  10.464   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.228   8.049   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.171   9.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.588  10.692   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.531  11.910   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.948  13.335   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.891  14.552   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.308  15.978   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.417  14.345   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.360  15.562   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.777  16.988   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.251  17.195   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.668  18.621   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.611  19.838   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.137  19.631   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.720  18.205   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      17.000  12.919   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      16.057  11.702   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.526  12.711   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.469  13.929   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.109  11.286   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.635  11.078   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.578  12.296   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.995  13.721   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      23.104  12.088   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      24.046  13.306   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      18.166  10.068   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      18.749   8.643   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.275   8.435   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      17.806   7.426   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.332   7.218   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.915   5.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.441   5.585   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.384   6.802   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.910   6.594   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.493   5.169   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.550   3.951   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.024   4.159   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      18.389   6.000   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      17.446   4.783   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.060   3.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   42   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   51   61                                                       
CONECT   61   60    5   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
6-Amino-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)hexanoate	Generator

Chemical Formula

C₄₄H₆₅N₉O₉

Average Mass

864.0580 Da

Monoisotopic Mass

863.49052 Da

IUPAC Name

6-amino-2-({[3-benzyl-12-(butan-2-yl)-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)hexanoic acid

Traditional Name

6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]hexanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(O)=NC)N=C(O)C(CCC2=CC=CC=C2)N=C1O)N=C(O)NC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C44H65N9O9/c1-5-28(2)37-41(58)48-32(23-22-29-16-8-6-9-17-29)38(55)49-34(27-36(54)46-3)42(59)53(4)35(26-30-18-10-7-11-19-30)40(57)47-25-15-13-20-31(39(56)52-37)50-44(62)51-33(43(60)61)21-12-14-24-45/h6-11,16-19,28,31-35,37H,5,12-15,20-27,45H2,1-4H3,(H,46,54)(H,47,57)(H,48,58)(H,49,55)(H,52,56)(H,60,61)(H2,50,51,62)

InChI Key

WIMPFEJXSKXADJ-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Medium-chain fatty acid
Heterocyclic fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Amino acid
Lactam
Isourea
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3.31	ChemAxon
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	291.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	232.92 m³·mol⁻¹	ChemAxon
Polarizability	90.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

163192244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid (NP0306709)

MOL for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

3D MOL for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

3D SDF for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

3D-SDF for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

PDB for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

3D PDB for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

SMILES for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

INCHI for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

Structure for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)

3D Structure for NP0306709 (6-amino-2-[({3-benzyl-2,8,11,14-tetrahydroxy-4-methyl-6-[(methyl-c-hydroxycarbonimidoyl)methyl]-5-oxo-9-(2-phenylethyl)-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,7,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]hexanoic acid)