NP-MRD: Showing NP-Card for (2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid (NP0218243)

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Record Information

Version

2.0

Created at

2022-09-05 18:50:57 UTC

Updated at

2022-09-05 18:50:57 UTC

NP-MRD ID

NP0218243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid

Description

(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic 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 (2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052220502D          

 49 53  0  0  1  0            999 V2000
    5.0854    6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    4.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9114    4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    4.0638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2828    3.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1259    1.1704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6841    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    1.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7677    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345    2.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3420    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    3.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    4.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5187    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384    4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    4.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    0.1794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6681   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0628    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735   -0.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    4.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    5.1358    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  6  0  0  0
  5  3  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  6  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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END


  Mrv1652309052220502D          

 49 53  0  0  1  0            999 V2000
    5.0854    6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    4.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9114    4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    4.0638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2828    3.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1259    1.1704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6841    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    1.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7677    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345    2.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3420    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    3.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    4.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5187    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384    4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    4.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810    0.1794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6681   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0628    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735   -0.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    4.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    5.1358    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  6  0  0  0
  5  3  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  6  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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC(C)C)N(C)C)OC2=CC=C(C=C2)\C=C/N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O5/c1-7-24(4)33-36(46)39-18-16-25-12-14-27(15-13-25)49-32-17-19-44(34(32)37(47)42-33)38(48)30(41-35(45)31(43(5)6)20-23(2)3)21-26-22-40-29-11-9-8-10-28(26)29/h8-16,18,22-24,30-34,40H,7,17,19-21H2,1-6H3,(H,39,46)(H,41,45)(H,42,47)/b18-16-/t24-,30-,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
GAIJJGBWWFCJPU-PQPCLGSFSA-N

> <FORMULA>
C38H50N6O5

> <MOLECULAR_WEIGHT>
670.855

> <EXACT_MASS>
670.384268734

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.01049717394227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid

> <JCHEM_LOGP>
-1.5190355019196675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.558764850375927

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.526138422819488

> <JCHEM_PKA_STRONGEST_BASIC>
14.927621692365255

> <JCHEM_POLAR_SURFACE_AREA>
146.34

> <JCHEM_REFRACTIVITY>
190.38809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.493  11.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.724  10.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.495   8.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.035   8.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.725   7.586   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.861   6.524   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.431   5.078   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.953   5.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.325   3.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.568   2.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.610   1.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.011   1.691   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.834   3.221   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.968   4.263   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.633   5.766   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.438   3.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.572   4.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.236   6.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.823   6.959   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      13.969   8.492   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      15.472   8.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.228  10.169   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.768  10.185   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.552   8.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.795   7.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.255   7.502   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      14.773   2.299   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      16.242   1.838   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.376   2.880   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.578   0.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.047  -0.126   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.181   0.916   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.651   0.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.846   2.419   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      15.444  -0.707   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      15.779  -2.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.974  -0.246   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.285   1.216   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.665   1.186   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.128   0.835   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.076   1.971   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.395   3.506   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.902   3.801   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.984   2.710   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.055   5.087   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.404   6.652   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       5.607   7.731   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       7.196   8.049   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.271   9.587   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   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   38                                                  
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   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   21                                                  
CONECT   27   16   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   10   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-Butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0,]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidate	Generator

Chemical Formula

C₃₈H₅₀N₆O₅

Average Mass

670.8550 Da

Monoisotopic Mass

670.38427 Da

IUPAC Name

(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC(C)C)N(C)C)OC2=CC=C(C=C2)\C=C/N=C1O

InChI Identifier

InChI=1S/C38H50N6O5/c1-7-24(4)33-36(46)39-18-16-25-12-14-27(15-13-25)49-32-17-19-44(34(32)37(47)42-33)38(48)30(41-35(45)31(43(5)6)20-23(2)3)21-26-22-40-29-11-9-8-10-28(26)29/h8-16,18,22-24,30-34,40H,7,17,19-21H2,1-6H3,(H,39,46)(H,41,45)(H,42,47)/b18-16-/t24-,30-,31-,32-,33+,34-/m0/s1

InChI Key

GAIJJGBWWFCJPU-PQPCLGSFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
N-acyl-alpha amino acid or derivatives
Triptan
Alpha-amino acid amide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Cyclic carboximidic acid
Pyrrole
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Carboximidic acid
Ether
Carboximidic acid derivative
Amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
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	-1.5	ChemAxon
pKa (Strongest Acidic)	-7.5	ChemAxon
pKa (Strongest Basic)	14.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.34 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.39 m³·mol⁻¹	ChemAxon
Polarizability	73.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

163186496

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid (NP0218243)

MOL for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D MOL for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D SDF for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D-SDF for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

PDB for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D PDB for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

SMILES for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

INCHI for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

Structure for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D Structure for NP0218243 ((2s)-n-[(2s)-1-[(3s,7s,10r,13z)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanimidic acid)