50919373
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10.8865
8.8063
7.224
9.4387
5.0611
2.7431
8.0374
7.3564
6.8564
7.3564
9.6197
10.2075
8.6252
11.2021
9.8008
8.2185
7.8564
6.5474
8.4442
7.3564
8.1654
5.5963
8.2224
8.2224
6.4904
4.8532
5.3884
9.1164
6.4904
3.9021
9.1164
4.4374
3.6942
10.0224
10.0224
4.3179
2
10.177
9.4488
10.4597
8.8774
11.2669
9.2344
9.5486
10.3672
11.8187
11.1372
7.4208
8.7551
5.9534
5.8492
9.1092
5.9534
8.5541
3.4414
9.1092
4.3084
10.5582
3.9031
3.8572
4.7328
1.5851
1.5392
2.4149
4.6865
-4.1306
-3.4261
-0.581
-0.2637
2.3106
-1.599
1.6624
0.1235
4.6624
-2.3035
-3.1126
-2.4081
-3.008
-4.0261
-3.3216
0.1235
1.0746
-0.6855
2.6624
1.0746
1.3836
3.1624
4.1624
3.1624
0.7145
2.3617
2.6277
4.1624
1.0235
4.697
2.6708
2.0016
3.1415
4.1832
-0.9328
1.6415
-2.0317
-1.7076
-2.5462
-1.8417
-3.6246
-3.7739
-4.5925
-4.2783
-2.9432
-2.3914
-1.6638
1.2662
2.8524
2.7766
2.0077
4.4724
-4.697
0.6086
5.317
3.2772
2.8295
-0.4721
-1.3477
-1.3936
2.1023
1.2266
1.1808
8
8
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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
788
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
00000371E07BB8000400000000000000000000000001600000003C6080000000000000B1FC00001E02100800000D2EC19F263FDEF7CC1600A80337F77C0082882D3737A009D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798F0AE0E24000008020A00004800001004140000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,4-dimethoxyphenyl)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-[[[1-(7-chloro-4-quinolinyl)-2-(2,4-dimethoxyphenyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,4-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,4-dimethoxyphenyl)imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,4-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H27ClN4O5/c1-15(2)11-21(27(34)35)31-26(33)22-14-32(23-9-10-29-20-12-16(28)5-7-18(20)23)25(30-22)19-8-6-17(36-3)13-24(19)37-4/h5-10,12-15,21H,11H2,1-4H3,(H,31,33)(H,34,35)/t21-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MSSVRMZTTHGMIT-NRFANRHFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
522.166998
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H27ClN4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
522.98008
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=C(C=C2)OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl
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=C(C=C2)OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl
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
522.166998
37
1
1
0
0
0
0
0
1
2