5311311
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16
8
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1
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1
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1
1
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1
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1
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1
1
1
1
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1
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1
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43
140
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56
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62
67
152
68
73
156
73
30
44
93
38
40
96
32
56
98
34
57
99
39
59
115
41
55
120
45
54
121
51
52
122
53
62
126
58
143
144
60
145
146
72
78
149
68
153
154
77
78
33
41
80
32
35
81
82
45
83
47
48
85
36
40
84
49
50
86
37
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42
89
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43
52
91
44
46
92
60
94
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61
100
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111
112
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62
65
114
59
67
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68
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118
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66
123
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70
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134
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76
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159
1
1
1
1
2
2
2
2
2
2
2
2
2
1
1
2
1
1
2
1
1
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2
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2
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1
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
30
16
33
41
80
1
1
32
18
31
45
83
1
1
34
19
36
40
84
1
1
38
17
43
52
91
1
1
39
20
46
44
92
2
1
43
2
38
63
97
1
1
51
23
65
62
114
2
1
53
24
67
59
116
2
1
54
22
64
68
117
1
1
58
25
66
57
123
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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20
21
22
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159
3.403
18.9914
18.9914
7.7331
11.1972
6.001
15.5273
8.5991
18.1254
12.0632
14.6613
13.7953
3.403
16.3933
17.2594
9.4651
17.2594
6.8671
18.9914
11.1972
8.5991
5.135
16.3933
13.7953
20.7235
15.5273
20.828
2.5369
22.3061
9.4651
7.7331
6.8671
10.3312
18.1254
7.7331
17.2594
17.2594
17.2594
10.3312
18.1254
8.5991
16.3933
18.1254
10.3312
6.001
9.4651
10.3312
11.1972
8.5991
6.8671
15.5273
16.3933
12.9292
4.269
7.7331
7.7331
18.9914
19.8574
12.0632
16.3933
9.4651
14.6613
18.1254
4.269
15.5273
19.8574
12.9292
3.403
3.403
8.5991
10.3312
20.7235
16.3933
8.5991
10.3312
9.4651
21.637
21.8061
2.5369
10.0021
7.9451
8.3437
6.3301
18.1254
10.8681
8.27
17.0473
16.6488
17.4714
17.8699
16.7224
10.8681
8.9282
16.1813
15.7828
16.7224
18.1254
6.3301
19.5284
9.2531
8.8546
10.9512
10.3312
9.7112
10.8872
11.7341
11.5072
7.1771
6.3301
6.5571
8.9091
9.136
8.2891
15.5273
11.1972
12.9292
4.269
7.1225
7.521
9.136
5.135
16.9303
20.3944
16.6054
17.0039
13.7953
18.7454
18.1254
17.5054
4.8796
4.481
15.3153
14.9167
19.2469
19.6454
12.3187
12.7172
2.7924
3.1909
19.5284
8.0622
10.8681
21.2604
20.7235
15.5273
14.9904
8.0622
10.8681
20.3672
9.4651
21.7659
13.7953
2
2.5369
22.0583
16.9303
2.8469
2
2.2269
9.4547
-2.5453
-3.5453
1.9547
0.9547
7.9547
-2.5453
5.4547
-7.0453
0.4547
-2.0453
-2.5453
5.4547
1.9547
0.4547
0.9547
-3.5453
5.4547
-5.5453
-1.0453
3.4547
6.4547
-1.0453
-0.5453
-6.5453
-8.5453
-9.5398
6.9547
-8.8817
1.9547
6.9547
6.4547
2.4547
-5.0453
7.9547
-5.5453
-6.5453
-2.5453
-0.5453
-4.0453
2.4547
-7.0453
-2.0453
0.4547
6.9547
-1.0453
3.4547
1.9547
8.4547
8.4547
-0.5453
-2.0453
-1.0453
6.9547
3.9547
4.9547
-6.5453
-7.0453
-0.5453
-8.0453
-2.0453
-1.0453
-1.0453
7.9547
0.4547
-8.0453
-2.0453
6.4547
8.4547
-2.5453
-2.5453
-8.5453
0.9547
-3.5453
-3.5453
-4.0453
-8.1386
-9.7477
9.9547
1.6447
6.3721
7.0624
6.1447
-5.6653
2.7647
7.6447
-4.9627
-5.653
-7.1279
-6.4376
-2.8553
-0.2353
0.6447
-6.4627
-7.153
-3.8553
-2.6653
5.1447
-5.2353
-0.4627
-1.153
3.4547
4.0747
3.4547
1.4178
1.6447
2.4916
8.9916
8.7647
7.9178
7.9178
8.7647
8.9916
-1.1653
-1.6653
-0.4253
6.3347
4.0624
3.3721
3.7647
5.8347
-0.7353
-7.3553
-8.6279
-7.9376
0.0747
-1.0453
-0.4253
-1.0453
7.847
8.5373
1.0373
0.347
-7.9376
-8.6279
-1.9376
-2.6279
8.5624
7.8721
-2.2353
-2.2353
-2.2353
-6.8553
-5.9253
-9.1653
-8.2353
-3.8553
-3.8553
-9.9547
-4.6653
-7.5321
-3.1653
6.6447
7.5747
-10.3141
2.2647
10.4916
10.2647
9.4178
8
8
8
8
6
6
5
6
5
5
6
5
6
5
8
8
8
8
8
8
8
27
27
29
29
30
32
34
38
39
43
51
53
54
58
61
61
70
71
72
74
75
72
78
77
78
16
18
19
17
20
2
23
24
22
25
70
71
74
75
77
76
76
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
2030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
16
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
37
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FFC0040000000000000000000000000016000000030000000000000000001C000001E04100800000D3CE5DE06BF9896C99208A80335F77C0002802DB112B009D981B870888A783EE0D9319460002EB602D8C8273F89808E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S)-3-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S)-3-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S)-3-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S)-3-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S)-3-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-4-keto-butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEAUFJZALFKPBA-JPQUDPSNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1132.569914
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C50H80N14O14S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1133.3206
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)N)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
489
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
1132.569914
79
10
10
0
0
0
0
0
1
1001