59875044
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76
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73
1
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2
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2
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2
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2
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2
1
1
1
1
20
21
23
26
46
3
1
21
18
20
25
47
3
1
22
16
24
27
48
3
1
28
17
30
35
57
3
1
1
5
255
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11.1972
3.403
12.1972
10.1972
4.769
3.769
12.0632
9.4651
6.001
11.1972
12.1972
10.1972
2.5369
3.903
2.903
10.3312
8.5991
10.3312
6.8671
12.0632
11.1972
10.3312
12.0632
11.1972
11.1972
12.9292
9.4651
7.7331
11.1972
7.7331
12.9292
6.8671
10.3312
12.0632
6.8671
11.1972
10.3312
12.0632
6.001
6.8671
11.1972
5.135
5.135
6.001
4.269
12.7993
10.4611
11.0673
11.4526
11.8512
11.4092
11.8078
9.7942
13.2392
13.4662
12.6192
7.7331
8.5991
8.3437
7.9451
10.3312
9.7942
12.6192
13.4662
13.2392
9.7942
12.6002
9.7942
12.6002
6.001
7.404
4.5981
6.001
6.3301
7.404
11.7341
12.5072
3.593
2
4.345
2.845
3.345
3.345
3.211
1.479
-2.155
0.345
-0.655
5.345
4.345
4.345
3.345
3.711
1.979
-2.155
-1.155
-4.155
-2.155
-4.155
-3.655
-1.155
-5.155
-0.655
-2.655
-3.655
-0.655
-0.655
0.345
0.345
-5.655
0.845
0.845
0.845
-1.155
2.345
1.845
1.845
0.345
1.845
3.345
1.845
0.845
2.345
2.345
-4.58
-3.23
-1.58
-5.0473
-5.7376
-1.2376
-0.5473
-2.465
-4.1919
-3.345
-3.1181
-1.505
-1.775
0.2373
0.9276
-4.775
-3.845
-6.1919
-5.965
-5.1181
0.535
0.535
2.155
2.155
-0.275
2.155
0.535
2.965
-2.465
-2.465
5.655
4.8819
4.248
3.035
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
20
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33
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1140
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BBDC3000000000000000000000000000000000000306000000000000000014000001F08100820000D28C19814320082C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[3-amino-2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[3-amino-2-[[2-[(2-amino-3-methyl-1-oxopentyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[3-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[3-azanyl-2-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]propanoyl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[3-amino-2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H34F4N4O9P2/c1-3-14(2)21(31)24(37)34-20(13-16-6-10-18(11-7-16)26(29,30)45(41,42)43)23(36)33-19(22(32)35)12-15-4-8-17(9-5-15)25(27,28)44(38,39)40/h4-11,14,19-21H,3,12-13,31H2,1-2H3,(H2,32,35)(H,33,36)(H,34,37)(H2,38,39,40)(H2,41,42,43)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VTLFSMNRZFSROL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
684.173715
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H34F4N4O9P2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
684.510697
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
242
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
684.173715
45
4
0
4
0
0
0
0
1
12