70171367
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
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
8
8
8
8
8
8
8
8
8
8
7
7
7
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
6
7
7
8
8
9
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
18
18
19
19
19
20
20
21
21
21
22
22
22
24
24
27
27
27
28
29
30
30
31
31
31
32
32
33
33
33
34
34
36
36
37
37
37
38
38
39
39
40
40
41
41
41
42
43
43
44
44
45
45
47
47
48
48
49
49
50
50
51
54
54
55
55
56
56
57
57
23
25
26
35
46
99
46
52
100
53
101
53
58
102
17
23
64
19
26
67
21
35
71
28
29
72
25
31
73
33
88
89
18
25
59
20
60
61
22
23
62
24
29
26
27
63
30
65
66
28
34
32
68
69
36
70
38
39
41
46
74
43
44
35
37
75
40
76
42
77
45
78
79
47
80
48
81
42
82
53
83
84
85
49
86
50
87
54
55
51
90
51
91
52
92
52
93
94
56
95
57
96
58
97
58
98
2
2
2
2
1
1
2
1
1
1
1
2
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
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
17
11
18
25
59
1
1
19
12
22
23
62
1
1
21
13
27
26
63
2
1
31
15
41
46
74
1
1
33
16
37
35
75
2
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
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
9.71
11.4029
9.0422
8.0637
15.0062
14.649
6.3243
13.4064
14.6956
2.1926
11.3563
10.3313
7.7065
9.7565
12.692
5.7495
11.0457
10.0672
10.9992
9.7565
8.685
11.9777
10.6885
8.8103
11.7135
9.3528
8.9956
8.8103
10.3401
12.2883
13.3599
8.3278
6.4173
7.9443
7.3958
7.9443
6.1066
13.2668
11.6205
7.0782
13.0492
7.0782
7.3493
8.6384
5.1281
14.3384
13.5775
11.9312
6.6814
7.9706
12.9097
6.9921
13.7171
4.4603
4.8175
3.4818
3.839
3.1711
10.6316
10.0466
9.4534
10.3925
8.4924
11.963
11.9982
12.5915
10.5239
9.5426
9.3782
10.9601
7.2924
9.9491
12.8846
12.7532
5.8106
7.9443
7.9443
6.1272
6.7204
13.6809
11.0138
6.5413
12.5023
12.6667
6.5413
7.1567
9.2451
5.1428
5.9421
14.1842
11.5171
6.0748
8.1632
13.1023
4.6529
5.2315
3.0677
3.6464
15.6129
6.5169
13.8205
2
-0.5392
-3.7226
0.2051
-0.0011
-3.8483
-2.1534
5.8277
-5.9555
-4.7988
-1.2384
-1.0773
1.3618
1.6937
-4.794
-2.5659
1.2813
-2.0278
-2.234
0.6176
-3.1845
1.8999
0.8238
-0.333
-3.4893
-2.7721
1.1556
2.8505
-4.4893
-3.9893
1.7743
-3.3102
3.5948
0.537
-2.9893
0.7432
-4.9893
-0.4135
1.9805
2.5186
-3.4893
-4.2607
-4.4893
3.3885
4.5453
-0.6198
-3.104
2.931
3.4691
4.1328
5.2896
3.6753
5.0834
-5.005
0.1245
-1.5703
-0.0817
-1.7765
-1.0322
-1.5663
-1.6144
-2.1467
0.4897
1.3106
-0.9494
0.2041
0.7364
1.9512
2.5584
3.3384
-3.9893
2.1552
-5.3833
-1.9766
-3.438
0.4091
-2.3693
-5.6093
-1.0332
-0.5009
1.519
2.3907
-3.1793
-3.9687
-4.7486
-4.7993
2.7992
4.6731
1.1534
1.8706
3.0589
3.9306
4.005
5.8789
4.2646
0.7139
-2.0318
0.3798
-2.3658
-3.7204
6.417
-6.417
-1.8277
8
8
6
5
8
8
5
8
8
8
8
8
6
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
14
14
17
19
20
20
21
24
24
28
30
30
31
32
32
33
34
36
38
39
40
43
44
45
45
47
48
49
50
54
55
56
57
28
29
11
12
24
29
13
28
34
36
38
39
15
43
44
16
40
42
47
48
42
49
50
54
55
51
51
52
52
56
57
58
58
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1400
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
19
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FBC000000000000000000000000000001600000003060C180000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A66FAC291B394700866D611D8D807DBC9E08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]butanedioic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]succinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H44N6O10/c43-31(18-25-10-14-28(49)15-11-25)38(53)45-33(20-26-12-16-29(50)17-13-26)39(54)46-34(19-24-6-2-1-3-7-24)40(55)47-35(41(56)48-36(42(57)58)22-37(51)52)21-27-23-44-32-9-5-4-8-30(27)32/h1-17,23,31,33-36,44,49-50H,18-22,43H2,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,51,52)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CVCAQGYRDKATAD-AWSJBNSNSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
792.311892
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H44N6O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
792.83296
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
273
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
792.311892
58
5
5
0
0
0
0
0
1
64