NP-MRD: Showing NP-Card for (2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid (NP0287307)

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Record Information

Version

2.0

Created at

2022-09-09 16:18:36 UTC

Updated at

2022-09-09 16:18:36 UTC

NP-MRD ID

NP0287307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid

Description

(2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4R)-6-[(2R)-2-[(1R,2R)-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. (2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid is found in Symploca hydnoides. Based on a literature review very few articles have been published on (2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4R)-6-[(2R)-2-[(1R,2R)-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218182D          

 52 53  0  0  1  0            999 V2000
   -0.0728   -6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -6.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -5.7295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5390   -6.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -4.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6167   -4.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -4.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -3.3245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0829   -3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -4.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -3.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -2.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1606   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2822   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7095   -2.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   -3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0007   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782   -2.4025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6875   -1.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1011   -1.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4833   -1.3868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0697   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6926   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4883   -0.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6977    0.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1113    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3206    1.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4934    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0799    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8705   -0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4569   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2527   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4620   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8756    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -4.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -4.8381    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  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
 22 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 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
 18 45  1  1  0  0  0
 45 46  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  5 50  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
   -8.0190    1.4185    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807    2.0150    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5634    2.6895   -0.0678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2731    3.2276   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990    1.7750   -0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8085    0.4555   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806    0.3511   -2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375   -0.6220   -0.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536   -0.9271    0.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2078   -0.9178    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -0.3996   -1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.3411    0.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -2.0122    1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -1.0049   -0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3233   -2.2036   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -2.0652   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -3.5064   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.0428    0.5969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2691    0.5839    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -0.1256    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.0348   -1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -1.0169    0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -1.3881    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -2.4020    2.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -1.9698    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -1.6684    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3960   -1.0382   -0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5352   -1.9179   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -2.5853   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404    0.2944    0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7853    0.4089    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836    0.7350   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    1.7020   -1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    0.1075   -1.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892    0.5520   -2.4953 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8261   -0.5322   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -1.7023   -3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    0.8628   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3225    1.9124   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910    3.2438   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    4.1958   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5714    3.8258    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    2.4866    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3798    1.5659    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.1017    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.5027    1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914   -2.1913    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690   -3.3975    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -2.4403    2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    2.3910   -1.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    3.5367   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    2.2348   -2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6650    1.6609    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9537    0.3087    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    1.8169    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6727    4.1039   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2395    3.7000   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8664    1.5945    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746   -0.2580   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -0.1461    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2435   -3.0082    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.2333    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -0.3878   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -2.4598   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -2.7013   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -2.4773   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -1.0445   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -3.9819    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -4.2929   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -3.4122    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.2726    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3654   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    1.2976    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4537   -0.2036   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0287307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)[C@@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)CC1=CC=CC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H68N4O8/c1-13-27(6)36(42(8)9)38(47)41-34(25(2)3)39(48)43(10)35(26(4)5)32(50-11)23-33(46)44-21-17-20-31(44)37(51-12)28(7)40(49)52-30(24-45)22-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-32,34-37,45H,13,17,20-24H2,1-12H3,(H,41,47)/t27-,28+,30-,31+,32+,34-,35+,36-,37+/m0/s1

> <INCHI_KEY>
LERBYHJLOKXDNI-JVAFCLMHSA-N

> <FORMULA>
C40H68N4O8

> <MOLECULAR_WEIGHT>
733.004

> <EXACT_MASS>
732.503715166

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
81.93967635056278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4R)-6-[(2R)-2-[(1R,2R)-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid

> <JCHEM_LOGP>
2.6432660452416616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.641968381883391

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.305783714346508

> <JCHEM_PKA_STRONGEST_BASIC>
8.55923153355475

> <JCHEM_POLAR_SURFACE_AREA>
141.44

> <JCHEM_REFRACTIVITY>
202.50379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(dimethylamino)-N-[(1S)-1-{[(3R,4R)-6-[(2R)-2-[(1R,2R)-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.136 -12.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.208 -11.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.577 -10.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.873 -11.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.649  -9.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.018  -8.450   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.314  -9.282   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.090  -6.912   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.459  -6.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.755  -7.038   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.682  -8.576   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -7.123  -6.331   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -8.419  -7.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.196  -4.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.900  -3.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.972  -2.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.531  -4.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.564  -4.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.860  -4.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.229  -4.212   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.301  -2.674   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0     -12.524  -5.044   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -12.613  -6.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.103  -6.972   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.935  -5.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.959  -4.485   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.350  -2.995   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -13.255  -1.912   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.646  -0.422   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.835  -2.589   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.930  -3.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.226  -1.099   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -15.132  -0.016   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -17.712  -0.693   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -18.102   0.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.008   1.880   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -17.398   3.370   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -19.588   1.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -20.682   0.120   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.292  -1.370   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.386  -2.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -22.872  -2.046   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -23.262  -0.557   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -22.168   0.526   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.637  -2.548   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.341  -1.716   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.613  -4.919   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.364  -3.399   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.076  -5.007   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -0.353  -8.325   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -0.426  -6.786   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.015  -9.031   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   18   46                                                       
CONECT   46   45                                                            
CONECT   47    9   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    5   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-2-(Dimethylamino)-N-[(1S)-1-{[(3R,4R)-6-[(2R)-2-[(1R,2R)-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidate	Generator

Chemical Formula

C₄₀H₆₈N₄O₈

Average Mass

733.0040 Da

Monoisotopic Mass

732.50372 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)[C@@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)CC1=CC=CC=C1)OC

InChI Identifier

InChI=1S/C40H68N4O8/c1-13-27(6)36(42(8)9)38(47)41-34(25(2)3)39(48)43(10)35(26(4)5)32(50-11)23-33(46)44-21-17-20-31(44)37(51-12)28(7)40(49)52-30(24-45)22-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-32,34-37,45H,13,17,20-24H2,1-12H3,(H,41,47)/t27-,28+,30-,31+,32+,34-,35+,36-,37+/m0/s1

InChI Key

LERBYHJLOKXDNI-JVAFCLMHSA-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

Species Name	Source	Reference
Symploca hydnoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acylpyrrolidine
Fatty acid ester
Monocyclic benzene moiety
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organopnictogen 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	2.64	ChemAxon
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.44 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	202.5 m³·mol⁻¹	ChemAxon
Polarizability	81.94 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

162974710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid (NP0287307)

MOL for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

3D MOL for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

3D SDF for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

3D-SDF for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

PDB for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

3D PDB for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

SMILES for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

INCHI for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

Structure for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)

3D Structure for NP0287307 ((2s,3s)-2-(dimethylamino)-n-[(1s)-1-{[(3r,4r)-6-[(2r)-2-[(1r,2r)-3-{[(2s)-1-hydroxy-3-phenylpropan-2-yl]oxy}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylpentanimidic acid)