456313
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39
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18
62
14
26
64
23
29
74
39
97
98
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15
17
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1
11
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17
15
50
2
1
13
1
14
12
53
2
1
14
8
16
13
54
2
1
18
7
19
23
59
1
1
29
9
33
39
75
1
1
1
5
255
1
2
3
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5
6
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9.4651
6.8671
11.1972
6.001
10.3312
3.403
6.001
9.4651
4.269
2.5369
7.7331
7.7331
8.5991
8.5991
8.5991
7.7331
6.8671
5.135
4.269
4.269
8.5991
7.7331
5.135
3.403
5.135
10.3312
7.7331
9.4651
4.269
6.8671
8.5991
12.0632
5.135
7.7331
9.4651
6.8671
8.5991
8.5991
3.403
7.7331
5.135
12.9292
12.5632
11.5632
4.269
6.001
4.269
6.001
5.135
7.7331
7.1225
7.521
8.5991
8.5991
8.8112
9.2097
7.521
7.1225
5.135
4.0569
3.6584
6.001
4.269
9.4651
9.4651
4.825
5.672
5.445
3.093
2.866
3.713
7.1962
10.0021
3.732
4.8059
6.3301
9.136
5.3471
5.7456
7.1962
10.0021
6.3301
9.136
8.5991
7.7331
12.1002
11.2532
11.0263
12.0263
12.8732
13.1002
13.2392
13.4662
12.6192
3.732
6.538
2
2.5369
3.732
6.538
5.135
-1.25
1.25
-3.25
1.75
-1.75
4.25
-0.25
-3.25
1.75
2.75
-0.25
-1.25
-1.75
-2.75
0.25
-3.25
0.25
0.25
-0.25
-1.25
1.25
-4.25
1.25
-1.75
-1.75
-2.75
1.75
1.75
2.75
-4.75
-4.75
-2.75
3.25
2.75
2.75
-5.75
-5.75
3.25
3.25
-6.25
4.25
-2.25
-3.616
-1.884
4.75
4.75
5.75
5.75
6.25
0.37
-1.1423
-1.8326
-1.13
-3.37
-0.3326
0.3577
-2.6674
-3.3577
-0.37
0.3326
-0.3577
-0.87
-1.87
-3.87
-0.63
-2.2869
-2.06
-1.2131
-1.2131
-2.06
-2.2869
1.44
1.44
1.44
2.44
-4.44
-4.44
2.6674
3.3577
3.06
3.06
-6.06
-6.06
3.87
-6.87
-1.574
-1.347
-2.194
-3.926
-4.153
-3.306
-2.7869
-1.94
-1.7131
4.44
4.44
3.06
2.13
6.06
6.06
6.87
6
5
5
5
8
8
8
8
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
11
13
14
18
21
21
22
22
27
28
29
30
31
34
35
36
37
41
41
45
46
47
48
12
1
8
7
27
28
30
31
34
35
9
36
37
38
38
40
40
45
46
47
48
49
49
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
19
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FB8000000000000000000000000000000000000003060C0000000000000015000001E00100800000D7CE19806320882C006008802215218000200002000000888818800890A70328091319C6000249600988807BAC9F09E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
tert-butyl N-[(1S,2R,4S)-5-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S,3R,5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamic acid tert-butyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
tert-butyl N-[(2S,3R,5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
tert-butyl N-[(2S,3R,5S)-6-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(1S,2R,4S)-5-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-keto-pentyl]carbamic acid tert-butyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31-,32-,33-,34+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MURCDOXDAHPNRQ-PJRHAEEISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
672.388685
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C39H52N4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
672.85338
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
160
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
672.388685
49
5
5
0
0
0
0
0
1
24