4843477
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
6
6
6
7
7
7
8
8
8
9
9
9
9
10
10
11
11
11
12
12
12
13
13
13
14
14
15
15
16
16
16
17
18
19
20
20
20
21
21
21
22
22
23
24
24
25
26
26
27
30
30
30
19
28
30
29
28
31
22
29
51
23
29
52
24
31
54
10
11
12
13
14
15
32
39
40
36
37
38
33
34
35
17
41
18
42
17
18
19
43
44
20
21
45
46
28
47
48
23
25
26
25
27
49
27
50
53
31
55
56
2
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
6.3301
9.7942
17.5202
8.9282
11.5263
15.9366
15.9366
12.3923
2.866
3.732
2
2.366
3.366
3.732
4.5981
5.4641
4.5981
5.4641
6.3301
7.1962
8.0622
14.9904
14.9904
13.2583
14.1244
14.1244
13.2583
8.9282
16.5202
10.6603
11.5263
2.31
3.903
3.676
2.8291
1.8291
2.056
2.903
1.4631
1.69
3.1951
4.5981
4.5981
6.001
7.5947
6.7976
7.6636
8.4607
14.1244
14.1244
16.1292
16.1292
12.7214
12.3923
11.0588
10.2617
-1.486
-0.486
-0.986
1.014
-1.486
-0.1813
-1.7907
0.014
1.514
1.014
2.014
0.648
2.38
0.014
1.514
0.014
-0.486
1.014
-0.486
0.014
-0.486
-0.486
-1.486
-0.486
0.014
-1.986
-1.486
0.014
-0.986
0.014
-0.486
2.551
2.07
2.917
2.69
0.958
0.1111
0.338
2.324
1.4771
-0.296
2.134
-1.106
1.324
0.489
0.489
-0.9609
-0.9609
0.634
-2.606
0.4081
-2.38
-1.796
0.634
0.489
0.489
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
10
10
14
15
16
16
22
22
23
24
24
26
22
29
23
29
14
15
17
18
17
18
23
25
26
25
27
27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
694
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800000000000000000000000000000160000000306000000000000058014000001E00100000000E0CA1980233C882C004008802A5D258028200002502000888014074C88A6032C0D5D59721086C9402D8C9A79BC8F08FC0008000040000208001000008000040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-(4-tert-butylphenyl)-4-oxo-butanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-(4-tert-butylphenyl)-4-oxobutanoic acid [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-(4-tert-butylphenyl)-4-oxobutanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-oxidanylidene-2-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-(4-tert-butylphenyl)-4-oxidanylidene-butanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-(4-tert-butylphenyl)-4-keto-butyric acid [2-keto-2-[(2-keto-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C23H25N3O5/c1-23(2,3)15-6-4-14(5-7-15)19(27)10-11-21(29)31-13-20(28)24-16-8-9-17-18(12-16)26-22(30)25-17/h4-9,12H,10-11,13H2,1-3H3,(H,24,28)(H2,25,26,30)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UMDODKYLTQTMHM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
423.179421
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C23H25N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
423.4617
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)NC2=CC3=C(C=C2)NC(=O)N3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)NC2=CC3=C(C=C2)NC(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
423.179421
31
0
0
0
0
0
0
0
1
18