NP-MRD: Showing NP-Card for 2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (NP0296504)

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Record Information

Version

2.0

Created at

2022-09-10 06:07:21 UTC

Updated at

2022-09-10 06:07:21 UTC

NP-MRD ID

NP0296504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Description

2-[({1-[2-(2-{2-[(3-Amino-1,2-dihydroxydecylidene)amino]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208072D          

 61 63  0  0  0  0            999 V2000
   11.4084   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -3.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -6.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -6.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -4.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -7.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -8.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -7.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -3.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -3.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -3.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -5.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -4.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -6.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -7.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -8.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -9.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -8.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -7.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180   -5.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -6.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -5.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  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  2  0  0  0  0
 46 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 20 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 15 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
   11.9616    0.0361   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7620    1.4835   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3535    2.2806   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    1.9752   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8335    0.6354    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.5598    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    0.8231    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -0.2133   -0.8398 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1881   -1.5460   -0.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    0.0978   -1.9275 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6398    1.4053   -2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -0.0039   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2725   -2.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.3280   -0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -0.4093    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6507   -1.6912   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -2.6665   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -2.0490   -0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -3.4224   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -1.0176   -0.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -1.1954   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -2.3820   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9500   -1.1195    2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0512   -2.5879    2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -3.8391    3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5667   -6.1856    2.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -4.8281    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0465   -0.8484    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -1.5708   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.4572    0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203   -0.8794   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -0.9264    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204   -0.1909    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.4529    1.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3042    1.7690    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    2.8022    1.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    1.9319   -0.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348    3.0756   -1.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9598    3.8164   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2131    3.0525   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9160   -0.3532   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1584   -0.1762   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1698   -0.5914   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964    1.6241   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    1.8668   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2638    3.3624   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1648    2.3067    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5457    0.4593    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8891   -0.2270   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8178   -0.0305   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.2389    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    1.5029    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.8246   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    0.6473    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102208072D          

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M  END
> <DATABASE_ID>
NP0296504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(N)C(O)C(O)=NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N6O10/c1-8-9-10-11-12-14-33(46)39(54)41(56)48-37(27(2)3)43(58)50(7)38(28(4)5)44(59)49(6)36(26-30-18-22-32(53)23-19-30)42(57)51-24-13-15-35(51)40(55)47-34(45(60)61)25-29-16-20-31(52)21-17-29/h16-23,27-28,33-39,52-54H,8-15,24-26,46H2,1-7H3,(H,47,55)(H,48,56)(H,60,61)

> <INCHI_KEY>
DTXKFCMLEVLURZ-UHFFFAOYSA-N

> <FORMULA>
C45H68N6O10

> <MOLECULAR_WEIGHT>
853.071

> <EXACT_MASS>
852.499692414

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.71614855964282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
3.088016364367583

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7447517967189885

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1612898840078363

> <JCHEM_PKA_STRONGEST_BASIC>
10.194429731532574

> <JCHEM_POLAR_SURFACE_AREA>
250.11999999999995

> <JCHEM_REFRACTIVITY>
230.19270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      21.296  -9.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.962  -8.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.628  -9.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.295  -8.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.961  -9.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.627  -8.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.294  -9.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.960  -8.899   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.960  -7.359   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.626  -9.669   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.626 -11.209   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.293  -8.899   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.293  -7.359   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       7.959  -9.669   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.625  -8.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.292  -9.669   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.292 -11.209   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       3.958  -8.899   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.958  -7.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.624  -9.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.291  -8.899   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.043  -9.669   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.043 -11.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.377  -8.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.711  -9.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.711 -11.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.377 -11.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.377 -13.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.711 -14.289   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.711 -15.829   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.044 -13.519   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.044 -11.979   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.377  -7.359   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.043  -6.589   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -2.711  -6.589   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.871  -5.058   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.378  -4.738   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.148  -6.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.117  -7.216   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.438  -8.722   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.293  -9.752   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      -5.902  -9.198   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.222 -10.704   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.078 -11.735   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.398 -13.241   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.254 -14.272   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.574 -15.778   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.038 -16.254   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.359 -17.760   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.183 -15.223   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.863 -13.717   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.687 -11.180   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.007 -12.686   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.831 -10.150   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.624 -11.209   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.291 -11.979   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.958 -11.979   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.625  -7.359   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.959  -6.589   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.292  -6.589   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   59                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   56                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   25   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46                                                       
CONECT   53   44   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   20   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   15   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

View in JSmol

Synonyms

Value	Source
2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₅H₆₈N₆O₁₀

Average Mass

853.0710 Da

Monoisotopic Mass

852.49969 Da

IUPAC Name

2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(N)C(O)C(O)=NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C45H68N6O10/c1-8-9-10-11-12-14-33(46)39(54)41(56)48-37(27(2)3)43(58)50(7)38(28(4)5)44(59)49(6)36(26-30-18-22-32(53)23-19-30)42(57)51-24-13-15-35(51)40(55)47-34(45(60)61)25-29-16-20-31(52)21-17-29/h16-23,27-28,33-39,52-54H,8-15,24-26,46H2,1-7H3,(H,47,55)(H,48,56)(H,60,61)

InChI Key

DTXKFCMLEVLURZ-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Benzenoid
Monocyclic benzene moiety
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Primary amine
Organooxygen compound
Organonitrogen compound
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	3.09	ChemAxon
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	250.12 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	230.19 m³·mol⁻¹	ChemAxon
Polarizability	91.72 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

85150335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (NP0296504)

MOL for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0296504 (2-[({1-[2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)