NP-MRD: Showing NP-Card for MC-586 (NP0351326)

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Record Information

Version

2.0

Created at

2025-07-18 05:52:20 UTC

Updated at

2025-08-04 00:35:18 UTC

NP-MRD ID

NP0351326

Natural Product DOI

https://doi.org/10.57994/4347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MC-586

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01212323022D          

 43 44  0  0  1  0            999 V2000
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 21 37  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  CHG  1   3   1
M  END


  Mrv2104 01212323022D          

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   -4.6993    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.2079    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487   -1.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -3.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8906   -4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  2  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  2  0  0  0  0
 23 36  2  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
NP0351326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1(C[C@H](C)NC1=O)C(=O)CC[C@H]([NH2+]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC(=O)CCCCCCCCC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H47N3O7/c1-4-5-6-7-8-9-13-16-24(36)21-29(38)34-27(20-23-14-11-10-12-15-23)31(40)35-26(32(41)42-3)17-18-28(37)25-19-22(2)33-30(25)39/h10-12,14-15,22,25-27H,4-9,13,16-21H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)/p+1/t22-,25?,26-,27-/m0/s1

> <INCHI_KEY>
JIYAFKCTDGDMQD-DSWLUDHWSA-O

> <FORMULA>
C32H48N3O7

> <MOLECULAR_WEIGHT>
586.749

> <EXACT_MASS>
586.348677318

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.51116104820596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-methoxy-5-[(5S)-5-methyl-2-oxopyrrolidin-3-yl]-1,5-dioxopentan-2-yl]-2-(3-oxododecanamido)-3-phenylpropanamidium

> <JCHEM_LOGP>
4.311672320999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.727792119771587

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.26643502254845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.602835352117835

> <JCHEM_POLAR_SURFACE_AREA>
152.32

> <JCHEM_REFRACTIVITY>
158.82189999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-methoxy-5-[(5S)-5-methyl-2-oxopyrrolidin-3-yl]-1,5-dioxopentan-2-yl]-2-(3-oxododecanamido)-3-phenylpropanamidium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-23         0                                  
HETATM    1  O   UNK     0     -10.312   3.588   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.772   3.588   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.002   2.255   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      -8.772   0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -0.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.772  -1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.772  -4.414   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -9.611  -3.122   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -8.146  -5.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.290  -6.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.129  -8.383   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -10.624  -6.081   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -10.304  -4.575   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -11.334  -3.430   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.462  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.312   0.921   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -11.082  -0.413   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.622  -0.413   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.082   2.255   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002   4.922   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.462   4.922   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.692   3.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.152   3.588   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.382   2.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.842   2.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.072   0.921   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.468   0.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.238  -0.413   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.778  -0.413   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.548  -1.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.088  -1.746   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.858  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.088  -4.414   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.152   0.921   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.462   2.255   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.772   6.256   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.312   6.256   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.082   4.922   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.622   4.922   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.392   6.256   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.622   7.589   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.082   7.589   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16    7                                                            
CONECT   17    4   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    2   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   25                                                            
CONECT   36   23                                                            
CONECT   37   21   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈N₃O₇

Average Mass

586.7490 Da

Monoisotopic Mass

586.34868 Da

IUPAC Name

(2S)-N-[(2S)-1-methoxy-5-[(5S)-5-methyl-2-oxopyrrolidin-3-yl]-1,5-dioxopentan-2-yl]-2-(3-oxododecanamido)-3-phenylpropanamidium

Traditional Name

(2S)-N-[(2S)-1-methoxy-5-[(5S)-5-methyl-2-oxopyrrolidin-3-yl]-1,5-dioxopentan-2-yl]-2-(3-oxododecanamido)-3-phenylpropanamidium

CAS Registry Number

Not Available

SMILES

[H]C1(C[C@H](C)NC1=O)C(=O)CC[C@H]([NH2+]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC(=O)CCCCCCCCC)C(=O)OC

InChI Identifier

InChI=1S/C32H47N3O7/c1-4-5-6-7-8-9-13-16-24(36)21-29(38)34-27(20-23-14-11-10-12-15-23)31(40)35-26(32(41)42-3)17-18-28(37)25-19-22(2)33-30(25)39/h10-12,14-15,22,25-27H,4-9,13,16-21H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)/p+1/t22-,25?,26-,27-/m0/s1

InChI Key

JIYAFKCTDGDMQD-DSWLUDHWSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C2D6OS, experimental)	mckenna_yao@berkeley.edu	UC Berkeley	McKenna Yao	2025-07-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C2D6OS, experimental)	mckenna_yao@berkeley.edu	UC Berkeley	McKenna Yao	2025-07-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C2D6OS, experimental)	mckenna_yao@berkeley.edu	UC Berkeley	McKenna Yao	2025-07-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C2D6OS, experimental)	mckenna_yao@berkeley.edu	UC Berkeley	McKenna Yao	2025-07-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, C2D6OS, experimental)	mckenna_yao@berkeley.edu	UC Berkeley	McKenna Yao	2025-07-18	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptococcus mutans		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.31	ChemAxon
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.32 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	158.82 m³·mol⁻¹	ChemAxon
Polarizability	65.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for MC-586 (NP0351326)

MOL for NP0351326 (MC-586)

3D MOL for NP0351326 (MC-586)

3D SDF for NP0351326 (MC-586)

3D-SDF for NP0351326 (MC-586)

PDB for NP0351326 (MC-586)

3D PDB for NP0351326 (MC-586)

SMILES for NP0351326 (MC-586)

INCHI for NP0351326 (MC-586)

Structure for NP0351326 (MC-586)

3D Structure for NP0351326 (MC-586)