NP-MRD: Showing NP-Card for n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0322087)

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Record Information

Version

2.0

Created at

2022-09-12 00:39:45 UTC

Updated at

2022-09-12 00:39:45 UTC

NP-MRD ID

NP0322087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid

Description

N-[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. N-[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121512192D          

 67 69  0  0  0  0            999 V2000
   10.7255   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148   -6.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -7.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   -9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895   -9.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046  -10.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -9.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485   -9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -8.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -4.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797   -2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  2  0  0  0  0
 57 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
  5 64  1  0  0  0  0
 64 65  2  0  0  0  0
 34 66  1  0  0  0  0
 29 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
   -7.4972   -4.3902   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -5.0951   -1.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2380   -3.9184    0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5555   -3.2209    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076   -2.3747    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -3.1837    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -2.3149   -0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5654   -1.3360   -1.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0756    0.5692    0.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0348   -1.8822   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6332   -2.9009    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121512192D          

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M  END
> <DATABASE_ID>
NP0322087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CC=C(OC)C(Cl)=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64ClN9O15S/c1-8-20(3)31-40(60)66-22(5)32(49-36(56)28(52)19-65-67(61,62)63)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-29(64-7)24(42)17-23/h12,14,17,20-22,25-28,30-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,61,62,63)

> <INCHI_KEY>
OMLCFIGVAFGCAB-UHFFFAOYSA-N

> <FORMULA>
C41H64ClN9O15S

> <MOLECULAR_WEIGHT>
990.52

> <EXACT_MASS>
989.3931113

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
97.07304365039579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy)sulfonic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.2805862538160344

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.066163693480023

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9545659856005768

> <JCHEM_PKA_STRONGEST_BASIC>
11.805994914689986

> <JCHEM_POLAR_SURFACE_AREA>
358.51

> <JCHEM_REFRACTIVITY>
246.86210000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      20.021  -9.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.671  -9.182   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.354  -9.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.388 -11.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.583 -10.145   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.107 -11.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.012 -12.856   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.567 -11.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.662 -12.856   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.288 -14.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.820 -14.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.446 -15.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.541 -17.076   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.167 -18.483   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.262 -19.729   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.009 -16.915   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      11.104 -18.161   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      11.383 -15.508   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.091 -10.145   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.309  -9.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.013 -10.633   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.804  -8.631   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.097  -8.946   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      16.004  -3.080   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      14.670  -3.850   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   57  S   UNK     0      21.339  -4.620   0.000  0.00  0.00           S+0
HETATM   58  O   UNK     0      20.569  -5.954   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.109  -3.286   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.202  -5.551   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.669  -4.620   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   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30   66                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   66                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   38   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57                                                            
CONECT   61   49   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63    5   65                                                  
CONECT   65   64                                                            
CONECT   66   34   29   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

View in JSmol

Synonyms

Value	Source
N-[2,8-Bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidate	Generator
N-[2,8-Bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidate	Generator
N-[2,8-Bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidic acid	Generator

Chemical Formula

C₄₁H₆₄ClN₉O₁₅S

Average Mass

990.5200 Da

Monoisotopic Mass

989.39311 Da

IUPAC Name

(2-{[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy)sulfonic acid

Traditional Name

2-{[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=CC=C(OC)C(Cl)=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O

InChI Identifier

InChI=1S/C41H64ClN9O15S/c1-8-20(3)31-40(60)66-22(5)32(49-36(56)28(52)19-65-67(61,62)63)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-29(64-7)24(42)17-23/h12,14,17,20-22,25-28,30-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,61,62,63)

InChI Key

OMLCFIGVAFGCAB-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Chlorobenzene
Piperidinone
Halobenzene
Delta-lactam
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Piperidine
Monocyclic benzene moiety
Aryl halide
Monosaccharide
Aryl chloride
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Carboxamide group
Carboxylic acid ester
Guanidine
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Alkanolamine
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboximidamide
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organochloride
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Imine
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	0.18	ALOGPS
logP	-1.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	11.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	358.51 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	246.86 m³·mol⁻¹	ChemAxon
Polarizability	97.07 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

74976151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid (NP0322087)

MOL for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D MOL for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D SDF for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D-SDF for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

PDB for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D PDB for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

SMILES for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

INCHI for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

Structure for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)

3D Structure for NP0322087 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid)