50919365
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7.1933
5.611
7.8258
3.5962
4.3164
6.4245
5.7435
5.2435
5.7435
8.0068
8.5946
7.0123
9.5891
8.1879
4.9344
6.2435
6.6056
6.8312
5.7435
6.5525
3.9563
6.6095
4.8774
6.6095
3.2872
3.6472
7.5034
4.8774
2.309
2.6691
7.5034
8.4095
2
8.4095
2.927
4.0074
8.5641
7.8359
7.978
6.3957
9.6539
7.6215
7.9357
8.7543
10.2057
9.5243
5.8079
7.1421
4.3405
7.4963
4.3405
1.8942
2.4775
6.9412
7.4963
8.9452
1.3936
8.9452
3.3878
2.5122
2.4663
3.4177
3.8158
4.597
-4.1306
-3.4261
-0.581
2.5609
-0.8275
-1.599
1.6624
0.1235
4.6624
-2.3035
-3.1126
-2.4081
-3.008
-4.0261
1.0746
0.1235
-3.3216
-0.6855
2.6624
1.0746
0.8667
3.1624
3.1624
4.1624
1.6098
-0.0843
2.6277
4.1624
1.4019
-0.2922
4.697
3.1415
0.4508
4.1832
3.304
-1.7786
-2.0317
-1.7076
-3.1774
-2.4729
-3.6246
-3.7739
-4.5925
-4.2783
-2.9432
-2.3914
-1.6638
1.2662
2.8524
2.0077
4.4724
1.8626
-0.8819
-4.697
5.317
2.8295
0.3219
4.4952
3.7189
3.7648
2.8892
-1.587
-2.3683
-1.9702
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
740
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB8000000000000000000000000000001600000003C6080000000000000B1FC00001E00100800000D2CC19F063FDEF7CC1600A80337F77C0082882D3732A009D8A1BE7CD88E6FFAC4F9FB9474A86FD617D8E8E798E0AC0E00000008000A00000000001000140000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(4-quinolyl)imidazole-4-carbonyl]amino]-4-methyl-pentanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[[2-(2,6-dimethoxyphenyl)-1-(4-quinolinyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-yl-imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(4-quinolyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H28N4O5/c1-16(2)14-19(27(33)34)30-26(32)20-15-31(21-12-13-28-18-9-6-5-8-17(18)21)25(29-20)24-22(35-3)10-7-11-23(24)36-4/h5-13,15-16,19H,14H2,1-4H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KQEFWOPYRIREIY-IBGZPJMESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.20597
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H28N4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.53502
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=NC4=CC=CC=C43
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=NC4=CC=CC=C43
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.20597
36
1
1
0
0
0
0
0
1
2