NP-MRD: Showing NP-Card for 5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid (NP0243038)

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Record Information

Version

2.0

Created at

2022-09-07 03:30:12 UTC

Updated at

2022-09-07 03:30:12 UTC

NP-MRD ID

NP0243038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid

Description

2-({[3-(Butan-2-yl)-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-({[3-(Butan-2-yl)-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514352D          

 64 66  0  0  0  0            999 V2000
   -0.6293    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
 39 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 35 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
M  END

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   14.2512   -0.6454   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4568    0.0391   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3870    0.8563    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    0.8247    1.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3517    1.8149    0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920    1.3948    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4921    0.6991   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0831    0.2638    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696   -0.4044   -0.9425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0897   -0.7783   -0.5333 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   -0.2406   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    0.5562   -2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.5848   -0.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    0.0259   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8611    0.9363   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    1.8901   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    2.8889   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.9761   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    2.0210    0.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    2.0116    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    1.1771    1.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    2.9130    0.1081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0679    3.6304    0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4869    4.9882    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    4.0183    2.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9941    1.2076   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    0.5843   -2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    0.4435   -1.3830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9632    0.3791   -2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085    1.7029   -3.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4658    2.3113   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    3.1004   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1478    3.6686   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4390    3.4170   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5019    3.9453   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7625    2.6207   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7714    2.0578   -2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -0.9186   -0.9059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4319   -1.3741   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -1.8568   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -2.8889   -1.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -2.0347   -0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9331   -3.3496    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -3.4229    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -4.8073    2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -5.1376    3.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -6.4254    3.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4220   -2.5426   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7359   -1.8185   -0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1951   -2.3091    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -2.2087    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -3.7434    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -2.0084   -1.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.0697   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -1.1581   -3.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1904   -1.6417   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4658   -1.6637   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1580    0.9764    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9093    0.6609    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5061    1.4690   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2974    2.3717   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6857    2.6300    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251514352D          

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M  END
> <DATABASE_ID>
NP0243038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCCNC1=O)NC(=O)NC(CCCNC(N)=N)C(O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)

> <INCHI_KEY>
ZAPKLLKIVMKJFJ-UHFFFAOYSA-N

> <FORMULA>
C45H68N10O9

> <MOLECULAR_WEIGHT>
893.1

> <EXACT_MASS>
892.51707381

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.61535064456963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3-(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.7264907925514138

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502903362818907

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7603320455482869

> <JCHEM_PKA_STRONGEST_BASIC>
11.758918537762401

> <JCHEM_POLAR_SURFACE_AREA>
297.27

> <JCHEM_REFRACTIVITY>
248.73050000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-[({6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.175   1.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.382  -0.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.165  -1.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.373  -2.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.261  -0.626   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.230   0.518   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.000   1.852   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.374   3.259   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.299   3.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.873   3.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.665   5.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.760   5.749   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.968   7.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.250   8.218   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.042   9.744   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.675   7.635   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.883   6.109   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.034   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      10.669   0.000   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.017  -3.109   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      20.005  -2.310   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      22.673  -2.310   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      21.339  -4.620   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.003   3.850   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   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   23   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   62                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45                                                            
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   51   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   35   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Value	Source
2-({[3-(butan-2-yl)-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₄₅H₆₈N₁₀O₉

Average Mass

893.1000 Da

Monoisotopic Mass

892.51707 Da

IUPAC Name

2-({[3-(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

Traditional Name

5-carbamimidamido-2-[({6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]pentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCCNC1=O)NC(=O)NC(CCCNC(N)=N)C(O)=O)C(C)C

InChI Identifier

InChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)

InChI Key

ZAPKLLKIVMKJFJ-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Arginine or derivatives
Macrolactam
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Urea
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carboximidamide
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Imine
Organooxygen compound
Organic nitrogen 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	1.38	ALOGPS
logP	0.73	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-0.76	ChemAxon
pKa (Strongest Basic)	11.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	297.27 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	248.73 m³·mol⁻¹	ChemAxon
Polarizability	96.62 Å³	ChemAxon
Number of Rings	3	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

74976119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid (NP0243038)

MOL for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D MOL for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D SDF for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D-SDF for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

PDB for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D PDB for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

SMILES for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

INCHI for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

Structure for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)

3D Structure for NP0243038 (5-carbamimidamido-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-8-oxo-9-(2-phenylethyl)-3-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]pentanoic acid)