53495081
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9.2736
7.1933
5.611
7.8258
4.3164
3.5962
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
3.6472
3.2872
7.5034
4.8774
2.6691
2.309
7.5034
8.4095
2
8.4095
4.0074
2.927
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
2.4775
1.8942
7.4963
6.9412
8.9452
1.3936
3.4177
3.8158
4.597
3.3878
2.5122
2.4663
4.6865
-4.1306
-3.4261
-0.581
-0.8275
2.5609
-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
-0.0843
1.6098
2.6277
4.1624
-0.2922
1.4019
4.697
3.1415
0.4508
4.1832
-1.7786
3.304
-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
-0.8819
1.8626
5.317
-4.697
2.8295
0.3219
-1.587
-2.3683
-1.9702
3.7189
3.7648
2.8892
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
776
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000400000000000000000000000001600000003C6080000000000000B1FC00001E02100800000D2EC19F263FDEF7CC1600A80337F77C0082882D3737A009D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798E0AC0E04000008020A00000800001004140000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methyl-pentanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H27ClN4O5/c1-15(2)12-19(27(34)35)31-26(33)20-14-32(21-10-11-29-18-13-16(28)8-9-17(18)21)25(30-20)24-22(36-3)6-5-7-23(24)37-4/h5-11,13-15,19H,12H2,1-4H3,(H,31,33)(H,34,35)/t19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OUZUXYQXCXYGMX-LJQANCHMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
522.166998
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H27ClN4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
522.98008
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C[C@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
522.166998
37
1
1
0
0
0
0
0
1
2