NP-MRD: Showing NP-Card for 3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid (NP0323299)

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Record Information

Version

2.0

Created at

2022-09-12 02:37:56 UTC

Updated at

2022-09-12 02:37:56 UTC

NP-MRD ID

NP0323299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid

Description

3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic 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 3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204372D          

 67 71  0  0  1  0            999 V2000
    1.8705    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    1.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4756    0.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -0.0153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4685   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -2.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0506   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -2.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -3.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -3.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3061   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -5.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -5.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5309   -3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -4.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9416   -3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -2.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -1.4796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4131   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1096   -0.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    0.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.6732    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6032    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    4.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    2.7431    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  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
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
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 37 42  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 55 56  1  4  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
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 57 65  1  0  0  0  0
 65 66  2  0  0  0  0
  5 66  1  0  0  0  0
 66 67  1  4  0  0  0
M  END

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
    5.8350   -4.9329    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -4.0943    0.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676   -3.0615    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -3.0787    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -1.8843    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -1.8763    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.9386   -0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1694   -1.0689   -0.7695 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.1432   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8841    4.3378    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    3.4815   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122204372D          

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M  END
> <DATABASE_ID>
NP0323299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](C)N=C(O)[C@H](CCC(O)=N)N=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H63N9O9/c1-29(2)25-36-45(63)55-38(27-33-17-10-6-11-18-33)47(65)56-39(28-34-19-12-7-13-20-34)46(64)54-37(26-32-15-8-5-9-16-32)44(62)51-30(3)42(60)53-35(22-23-41(50)59)43(61)52-31(4)49(67)58-24-14-21-40(58)48(66)57-36/h5-13,15-20,29-31,35-40H,14,21-28H2,1-4H3,(H2,50,59)(H,51,62)(H,52,61)(H,53,60)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/t30-,31-,35-,36-,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
LPFPRCWRCQGJHJ-FDLSECELSA-N

> <FORMULA>
C49H63N9O9

> <MOLECULAR_WEIGHT>
922.097

> <EXACT_MASS>
921.474874645

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
97.69323173818862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid

> <JCHEM_LOGP>
7.600342555666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3996017576986164

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.979490330871938

> <JCHEM_POLAR_SURFACE_AREA>
292.52

> <JCHEM_REFRACTIVITY>
260.79999999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,26aS)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3H,6H,9H,12H,15H,18H,21H,24H,25H,26H,26aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.492   6.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.052   5.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.858   6.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.806   4.026   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.000   3.053   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.754   1.533   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.222   1.376   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.321   2.625   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.592  -0.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.874  -0.500   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.879  -2.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.816  -3.131   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.493  -1.277   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.520  -2.471   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.002  -2.707   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.067  -3.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.094  -5.104   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.588  -4.156   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.744  -5.688   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.495  -6.589   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.149  -6.319   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.305  -7.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.056  -8.752   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.212 -10.284   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.963 -11.186   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       4.617 -10.915   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.397  -5.418   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.591  -6.391   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.345  -7.911   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.031  -5.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.224  -6.816   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.276  -4.323   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.808  -4.167   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.710  -5.416   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.439  -2.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.971  -2.606   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.872  -3.855   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.404  -3.698   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.306  -4.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.675  -6.352   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.143  -6.508   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.242  -5.259   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.538  -1.513   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      10.511  -0.319   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.031  -0.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.963   1.120   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.936   2.314   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.457   2.068   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.430   3.262   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.950   3.016   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.497   1.577   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.524   0.383   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.004   0.629   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       8.443   1.366   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       8.287   2.898   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.536   3.799   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.882   3.529   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.726   5.061   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.975   5.962   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.819   7.494   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.067   8.395   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.472   7.764   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.628   6.232   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.380   5.331   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       5.633   2.627   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       4.440   3.600   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.685   5.120   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   66                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   35   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   46   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   57   66                                                       
CONECT   66   65    5   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Value	Source
3-[(3S,6S,9S,12S,15S,18S,21S,26AS)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidate	Generator

Chemical Formula

C₄₉H₆₃N₉O₉

Average Mass

922.0970 Da

Monoisotopic Mass

921.47487 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](C)N=C(O)[C@H](CCC(O)=N)N=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C49H63N9O9/c1-29(2)25-36-45(63)55-38(27-33-17-10-6-11-18-33)47(65)56-39(28-34-19-12-7-13-20-34)46(64)54-37(26-32-15-8-5-9-16-32)44(62)51-30(3)42(60)53-35(22-23-41(50)59)43(61)52-31(4)49(67)58-24-14-21-40(58)48(66)57-36/h5-13,15-20,29-31,35-40H,14,21-28H2,1-4H3,(H2,50,59)(H,51,62)(H,52,61)(H,53,60)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/t30-,31-,35-,36-,37-,38-,39-,40-/m0/s1

InChI Key

LPFPRCWRCQGJHJ-FDLSECELSA-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
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.6	ChemAxon
pKa (Strongest Acidic)	2.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	292.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	260.8 m³·mol⁻¹	ChemAxon
Polarizability	97.69 Å³	ChemAxon
Number of Rings	5	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

155802178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid (NP0323299)

MOL for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

3D MOL for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

3D SDF for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

3D-SDF for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

PDB for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

3D PDB for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

SMILES for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

INCHI for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

Structure for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)

3D Structure for NP0323299 (3-[(3s,6s,9s,12s,15s,18s,21s,26as)-6,9,12-tribenzyl-1,4,7,10,13,16,19-heptahydroxy-15,21-dimethyl-3-(2-methylpropyl)-22-oxo-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanimidic acid)