NP-MRD: Showing NP-Card for Rhabdopeptide 7 (NP0012111)

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Record Information

Version

2.0

Created at

2021-01-05 21:35:38 UTC

Updated at

2021-07-15 17:10:51 UTC

NP-MRD ID

NP0012111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhabdopeptide 7

Provided By

NPAtlas

Description

Rhabdopeptide 7 is found in Xenorhabdus cabanillasii. Based on a literature review very few articles have been published on (2S)-N-[(1R)-1-{[(1R)-1-{[(1R)-1-{[2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

 94 95  0  0  0  0            999 V2000
   -5.5423    0.5884   -4.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.4393   -3.6440 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6800    1.5682   -2.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2857    0.2663   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -0.7774   -2.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.0880   -0.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.1852   -0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7889   -1.3746   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.9208   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.0452    0.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.3186    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8470   -1.2332    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.0822    1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.1718    2.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -2.4586    3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -0.0499    3.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5362    0.4030    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.4283    2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -0.3666    1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   -0.0057    0.1783 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4491    1.3411   -0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4778    1.6810   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    2.5913   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121    2.5964   -2.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801    1.7535   -3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203    1.4043   -4.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    0.4807   -5.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -0.1354   -4.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.2382   -3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    1.1646   -2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.1513    3.7760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8816    2.0229    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    2.1082    2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -3.7324    1.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0211   -4.6051    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -4.2220    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.5036    0.8446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7147   -0.5393    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -1.4118    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    2.6364   -1.7311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1252    2.3071   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    3.9371   -2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -0.3950   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.4421   -4.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.0526   -5.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    1.0065   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.9384   -3.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.9734   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.9494   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -2.4028    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.1747   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -2.9534    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -2.1148    4.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -3.0312    3.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.4211    4.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.2527    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    0.0595    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -0.7638   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.1524    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.3418   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    3.1363   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    3.1950   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    1.8764   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407    0.2238   -6.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.8651   -5.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -0.2065   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    1.0366    4.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    2.3530    5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.3276    4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.8795    3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    3.1934    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    2.0129    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.0888    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -4.0735    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -4.2820   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -5.6462    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -4.5080    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -4.9061    3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -3.3839    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -4.8060    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -2.5424    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    0.0129    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.1911    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -1.1166    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -1.9257   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802   -0.3150    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859   -1.6911    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    2.7058   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626    3.1296   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549    1.3940   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    2.1511    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    3.8551   -3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    4.1560   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    4.7851   -1.9449 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  6 48  1  0  0  0  0
  7 49  1  6  0  0  0
 10 50  1  0  0  0  0
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 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
M  END

     RDKit          3D

 94 95  0  0  0  0  0  0  0  0999 V2000
   -5.5423    0.5884   -4.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.4393   -3.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.5682   -2.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2857    0.2663   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -0.7774   -2.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.0880   -0.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.1852   -0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7889   -1.3746   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.9208   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.0452    0.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.3186    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8470   -1.2332    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.0822    1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.1718    2.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -2.4586    3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -0.0499    3.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5362    0.4030    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.4283    2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -0.3666    1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   -0.0057    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.3411   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    1.6810   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    2.5913   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3044    0.9734   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.9494   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5862   -2.1747   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121583D          

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M  END
> <DATABASE_ID>
NP0012111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N6O4/c1-18(2)25(33-9)29(39)36-26(19(3)4)30(40)37-27(20(5)6)32(42)38(10)28(21(7)8)31(41)34-16-15-22-17-35-24-14-12-11-13-23(22)24/h11-14,17-21,25-28,33,35H,15-16H2,1-10H3,(H,34,41)(H,36,39)(H,37,40)/t25-,26+,27+,28+/m0/s1

> <INCHI_KEY>
OXEAFOWWKLMFDM-KUXCXQDQSA-N

> <FORMULA>
C32H52N6O4

> <MOLECULAR_WEIGHT>
584.806

> <EXACT_MASS>
584.405004178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.73630464535326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{N,3-dimethyl-2-[(2R)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido}-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.5465988053333324

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.078612258098783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48657674638222

> <JCHEM_PKA_STRONGEST_BASIC>
8.902404618490845

> <JCHEM_POLAR_SURFACE_AREA>
135.43

> <JCHEM_REFRACTIVITY>
165.2162000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{N,3-dimethyl-2-[(2R)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido}-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 95  0  0  0  0  0  0  0  0999 V2000
   -5.5423    0.5884   -4.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.4393   -3.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.5682   -2.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2857    0.2663   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -0.7774   -2.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.0880   -0.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.1852   -0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7889   -1.3746   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.9208   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.0452    0.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.3186    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8470   -1.2332    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.0822    1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.1718    2.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -2.4586    3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -0.0499    3.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5362    0.4030    2.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.4283    2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -0.3666    1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   -0.0057    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.3411   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    1.6810   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    2.5913   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121    2.5964   -2.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801    1.7535   -3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203    1.4043   -4.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    0.4807   -5.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -0.1354   -4.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.2382   -3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    1.1646   -2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.1513    3.7760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8816    2.0229    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    2.1082    2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -3.7324    1.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0211   -4.6051    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -4.2220    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.5036    0.8446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7147   -0.5393    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -1.4118    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    2.6364   -1.7311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1252    2.3071   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    3.9371   -2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -0.3950   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.4421   -4.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.0526   -5.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    1.0065   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.9384   -3.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.9734   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.9494   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -2.4028    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.1747   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -2.9534    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -2.1148    4.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -3.0312    3.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.4211    4.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.2527    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    0.0595    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -0.7638   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.1524    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.3418   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    3.1363   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    3.1950   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    1.8764   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407    0.2238   -6.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.8651   -5.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -0.2065   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    1.0366    4.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    2.3530    5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.3276    4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.8795    3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    3.1934    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    2.0129    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.0888    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -4.0735    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -4.2820   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -5.6462    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -4.5080    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -4.9061    3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -3.3839    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -4.8060    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -2.5424    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    0.0129    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.1911    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -1.1166    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -1.9257   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802   -0.3150    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859   -1.6911    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    2.7058   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626    3.1296   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549    1.3940   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    2.1511    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    3.8551   -3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    4.1560   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    4.7851   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16 31  1  0
 31 32  1  0
 31 33  1  0
 11 34  1  0
 34 35  1  0
 34 36  1  0
  7 37  1  0
 37 38  1  0
 37 39  1  0
  3 40  1  0
 40 41  1  0
 40 42  1  0
 30 22  1  0
 30 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  6
  6 48  1  0
  7 49  1  6
 10 50  1  0
 11 51  1  6
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  1
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  1
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.542   0.588  -4.766  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.832   1.439  -3.644  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.680   1.568  -2.779  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.286   0.266  -2.182  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.630  -0.777  -2.833  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.588   0.088  -0.986  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.245  -1.185  -0.438  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.789  -1.375  -0.304  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.033  -0.921  -1.194  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.246  -2.045   0.791  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.184  -2.319   1.031  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.847  -1.233   1.724  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.455  -0.082   1.260  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.783  -1.172   2.746  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.228  -2.459   3.378  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.471  -0.050   3.310  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.536   0.403   2.324  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.195   1.428   2.499  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.788  -0.367   1.168  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.776  -0.006   0.178  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.449   1.341  -0.430  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.478   1.681  -1.430  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.522   2.591  -1.283  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.212   2.596  -2.424  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.680   1.754  -3.285  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.020   1.404  -4.583  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.255   0.481  -5.228  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.160  -0.135  -4.672  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.851   0.238  -3.375  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.590   1.165  -2.686  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.781   1.151   3.776  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.882   2.023   4.462  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.308   2.108   2.670  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.434  -3.732   1.312  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.021  -4.605   0.078  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.582  -4.222   2.372  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.982  -1.504   0.845  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.715  -0.539   1.943  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.487  -1.412   0.542  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.928   2.636  -1.731  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.125   2.307  -0.864  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.180   3.937  -2.437  0.00  0.00           C+0
HETATM   43  H   UNK     0      -6.066  -0.395  -4.591  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.441   0.442  -4.831  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.932   1.053  -5.718  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.630   1.006  -3.110  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.825   1.938  -3.401  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.304   0.973  -0.461  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.579  -1.949  -1.198  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.897  -2.403   1.540  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.586  -2.175  -0.074  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.995  -2.953   2.785  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.792  -2.115   4.311  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.408  -3.031   3.775  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.108  -0.421   4.181  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.221  -1.253   1.050  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.798   0.060   0.622  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.749  -0.764  -0.641  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.481   2.152   0.341  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.418   1.342  -0.837  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.655   3.136  -0.378  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.052   3.195  -2.585  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.874   1.876  -5.036  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.541   0.224  -6.244  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.562  -0.865  -5.181  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.005  -0.207  -2.867  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.997   1.037   4.544  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.467   2.353   5.471  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.690   1.328   4.727  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.168   2.880   3.860  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.555   3.193   2.994  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.843   2.013   1.740  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.229   2.089   2.650  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.431  -4.074   1.537  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.552  -4.282  -0.823  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.251  -5.646   0.404  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.077  -4.508   0.033  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.008  -4.906   3.058  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.906  -3.384   3.008  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.386  -4.806   1.937  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.784  -2.542   1.156  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.648   0.013   2.208  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.908   0.191   1.712  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.425  -1.117   2.854  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.750  -1.926  -0.379  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.680  -0.315   0.387  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.086  -1.691   1.411  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.043   2.706  -1.091  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.863   3.130  -0.905  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.655   1.394  -1.148  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.824   2.151   0.213  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.857   3.855  -3.504  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.268   4.156  -2.428  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.621   4.785  -1.945  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46                                                  
CONECT    3    2    4   40   47                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   48                                                  
CONECT    7    6    8   37   49                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   50                                                  
CONECT   11   10   12   34   51                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   31   55                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   56                                                  
CONECT   20   19   21   57   58                                             
CONECT   21   20   22   59   60                                             
CONECT   22   21   23   30                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   64                                                  
CONECT   28   27   29   65                                                  
CONECT   29   28   30   66                                                  
CONECT   30   29   22   25                                                  
CONECT   31   16   32   33   67                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   71   72   73                                             
CONECT   34   11   35   36   74                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   78   79   80                                             
CONECT   37    7   38   39   81                                             
CONECT   38   37   82   83   84                                             
CONECT   39   37   85   86   87                                             
CONECT   40    3   41   42   88                                             
CONECT   41   40   89   90   91                                             
CONECT   42   40   92   93   94                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  190    0
END

RDKit          3D

94 95  0  0  0  0  0  0  0  0999 V2000
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  7 37  1  0
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 30 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  6
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  7 49  1  6
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 15 53  1  0
 15 54  1  0
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 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  1
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  1
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(1R)-1-{[(1R)-1-{[(1R)-1-{[2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanimidate	Generator

Chemical Formula

C₃₂H₅₂N₆O₄

Average Mass

584.8060 Da

Monoisotopic Mass

584.40500 Da

IUPAC Name

(2R)-2-{N,3-dimethyl-2-[(2R)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido}-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

Traditional Name

(2R)-2-{N,3-dimethyl-2-[(2R)-3-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]butanamido}-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

CN[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)NCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C32H52N6O4/c1-18(2)25(33-9)29(39)36-26(19(3)4)30(40)37-27(20(5)6)32(42)38(10)28(21(7)8)31(41)34-16-15-22-17-35-24-14-12-11-13-23(22)24/h11-14,17-21,25-28,33,35H,15-16H2,1-10H3,(H,34,41)(H,36,39)(H,37,40)/t25-,26+,27+,28+/m0/s1

InChI Key

OXEAFOWWKLMFDM-KUXCXQDQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xenorhabdus cabanillasii	NPAtlas	24038745

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	3.29	ALOGPS
logP	3.55	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	165.22 m³·mol⁻¹	ChemAxon
Polarizability	66.74 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

NPAtlas ID

NPA020252

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhabdopeptide 7 (NP0012111)

MOL for NP0012111 (Rhabdopeptide 7)

3D MOL for NP0012111 (Rhabdopeptide 7)

3D SDF for NP0012111 (Rhabdopeptide 7)

3D-SDF for NP0012111 (Rhabdopeptide 7)

PDB for NP0012111 (Rhabdopeptide 7)

3D PDB for NP0012111 (Rhabdopeptide 7)

SMILES for NP0012111 (Rhabdopeptide 7)

INCHI for NP0012111 (Rhabdopeptide 7)

Structure for NP0012111 (Rhabdopeptide 7)

3D Structure for NP0012111 (Rhabdopeptide 7)