NP-MRD: Showing NP-Card for n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid (NP0152233)

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Record Information

Version

2.0

Created at

2022-09-02 08:40:07 UTC

Updated at

2022-09-02 08:40:08 UTC

NP-MRD ID

NP0152233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid

Description

N-[2,5-dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. N-[2,5-dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503322D          

 60 63  0  0  0  0            999 V2000
   10.9003    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -0.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469   -2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -0.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    3.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    4.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    4.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    3.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504    2.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323    3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    4.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858    3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    3.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    1.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    2.6192    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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  2  0  0  0  0
 34 59  1  0  0  0  0
 29 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
   -0.6198    7.0212   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    5.6124   -2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    4.6546   -1.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3536    5.2308   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    3.2809   -1.9863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3219    2.8380   -2.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    1.7695   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.9274   -3.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    1.3052   -1.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9478    2.2391   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    3.4454    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    4.6630   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    5.8329    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    5.8371    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    4.6236    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    3.4666    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    0.1751   -1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    0.4418   -2.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -1.0398   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -1.6801   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -1.7768   -0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8572   -2.2347    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -2.9532    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.2250    3.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.8192    4.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -4.1800    4.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -4.9264    3.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -4.2933    2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -2.6959   -0.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8934   -4.8142   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -5.0773   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -3.9208   -1.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1948   -4.1741   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -3.2474   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.1864    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.3033    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530   -1.8582   -0.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1411   -2.7701   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -4.2053   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -4.2353   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -4.9886   -2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4987   -1.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    0.6397   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.1773   -1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.3283    0.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8032    2.4556   -0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    2.2645   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    1.1114   -1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    6.9801   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    7.5824   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    7.6112   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    5.6504   -3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    5.4134   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    4.6813   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    6.1184   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    5.4692   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    4.4583   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.4351   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    3.5577   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.8456   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    2.5303   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0243   -6.0133    3.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -4.9389    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -4.1236   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261503322D          

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M  END
> <DATABASE_ID>
NP0152233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(O)CO)C(C)OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N6O11/c1-7-25(4)35-43(59)60-26(5)36(47-39(55)33(51)23-50)40(56)45-30(20-24(2)3)37(53)44-29-18-19-34(52)49(41(29)57)32(22-28-16-12-9-13-17-28)42(58)48(6)31(38(54)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-52H,7,18-23H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)

> <INCHI_KEY>
SCXNOQFFIUQBPJ-UHFFFAOYSA-N

> <FORMULA>
C43H60N6O11

> <MOLECULAR_WEIGHT>
836.984

> <EXACT_MASS>
836.432006776

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.47327446694587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,5-dibenzyl-8-(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.0985257276666653

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.831375525689303

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.393259326904712

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0265070718042004

> <JCHEM_POLAR_SURFACE_AREA>
244.00999999999996

> <JCHEM_REFRACTIVITY>
216.8725000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,5-dibenzyl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      20.347   0.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.927   1.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.701   0.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.894  -1.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.281   0.849   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.961  -0.199   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.641  -1.705   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.670  -2.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.109  -1.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -3.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.108  -4.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.648  -4.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.417  -5.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.646  -7.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.106  -7.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.337  -5.866   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.483  -0.458   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.596   0.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.975   0.294   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.467  -1.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.815   1.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.569   0.921   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.729  -0.610   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.136  -1.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.296  -2.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.049  -3.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.643  -3.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.483  -1.515   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.409   2.453   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.162   1.548   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.322   0.017   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.756   2.175   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.596   3.707   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.842   4.612   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.682   6.143   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.928   7.048   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.768   8.579   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.335   6.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.174   7.952   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.421   8.857   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.261  10.389   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.827   8.230   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      11.581   7.325   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      12.987   6.698   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.234   7.603   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.148   5.167   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      14.394   6.071   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      15.801   5.444   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.961   3.912   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.047   6.349   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.887   7.880   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.453   5.721   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.700   6.626   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.554   4.539   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.094   4.539   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.714   3.008   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      16.121   2.381   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      17.367   3.285   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.248   3.985   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.495   4.889   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   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   59                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   59                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56    5   58                                                  
CONECT   58   57                                                            
CONECT   59   34   29   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Value	Source
N-[2,5-Dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidate	Generator

Chemical Formula

C₄₃H₆₀N₆O₁₁

Average Mass

836.9840 Da

Monoisotopic Mass

836.43201 Da

IUPAC Name

N-[2,5-dibenzyl-8-(butan-2-yl)-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

Traditional Name

N-[2,5-dibenzyl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(O)CO)C(C)OC1=O)C2=O

InChI Identifier

InChI=1S/C43H60N6O11/c1-7-25(4)35-43(59)60-26(5)36(47-39(55)33(51)23-50)40(56)45-30(20-24(2)3)37(53)44-29-18-19-34(52)49(41(29)57)32(22-28-16-12-9-13-17-28)42(58)48(6)31(38(54)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-52H,7,18-23H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)

InChI Key

SCXNOQFFIUQBPJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
1,2-diol
Lactone
Lactam
Carboxylic acid ester
Alkanolamine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Alcohol
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	1.66	ALOGPS
logP	1.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	244.01 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	216.87 m³·mol⁻¹	ChemAxon
Polarizability	88.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75582685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid (NP0152233)

MOL for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

3D MOL for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

3D SDF for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

3D-SDF for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

PDB for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

3D PDB for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

SMILES for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

INCHI for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

Structure for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)

3D Structure for NP0152233 (n-[2,5-dibenzyl-6,13,16,21-tetrahydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid)