70299260
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111
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16
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21
29
74
25
38
79
35
45
102
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21
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24
32
63
3
1
25
13
26
29
68
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1
35
14
39
38
89
2
1
1
5
255
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5.4641
6.4641
4.4641
6.3301
7.1962
3.732
2.866
5.4641
6.4641
4.4641
8.0622
6.3301
5.4641
3.732
8.0622
8.9282
8.9282
9.7942
8.9282
10.6603
7.1962
9.7942
11.5263
7.1962
5.4641
4.5981
9.7942
12.3923
6.3301
13.2583
10.6603
8.0622
4.5981
3.732
4.5981
10.6603
14.1244
4.5981
5.4641
5.4641
14.9904
11.5263
4.5981
6.3301
2.866
5.4641
4.5981
6.3301
5.4641
2
7.4516
7.8501
9.3267
8.5297
9.5388
9.3957
10.1928
9.1403
11.0588
8.3176
8.7162
10.2617
6.6592
10.4048
10.0063
11.1278
11.9248
6.001
4.5981
9.1836
9.5822
12.7908
11.9938
5.7932
11.2708
10.8723
12.8598
13.6569
6.001
8.3722
8.5991
7.7522
3.9781
4.5981
5.2181
4.042
3.1951
3.422
4.5981
10.0497
10.4482
14.5229
13.7258
5.6762
6.0747
14.6804
15.5273
11.2163
12.0632
11.8363
15.3004
3.732
4.0611
6.8671
4.0611
6.8671
2.31
1.4631
1.69
6.001
6.7741
8.095
7.095
7.095
-3.405
0.095
1.095
1.595
9.095
8.095
8.095
-3.405
-1.405
1.095
3.095
-4.405
-2.905
-4.905
-3.405
-5.905
-2.905
-1.905
-6.405
-3.405
-2.905
0.095
-0.405
-7.405
-2.905
-0.405
-3.405
-7.905
-1.405
-1.405
0.095
2.595
-8.905
-2.905
1.595
3.095
4.095
-3.405
-9.405
4.595
4.595
2.595
6.095
5.595
5.595
7.095
3.095
-4.2973
-4.9876
-2.43
-2.43
-5.0127
-3.88
-3.88
-4.3224
-2.43
-5.7973
-6.4876
-2.43
-2.215
-6.5127
-5.8224
-3.88
-3.88
0.405
0.215
-7.2973
-7.9876
-2.43
-2.43
-1.715
-8.0127
-7.3224
-3.88
-3.88
1.405
-1.9419
-1.095
-0.8681
-1.405
-2.025
-1.405
0.6319
0.405
-0.4419
3.215
-8.7973
-9.4876
-2.43
-2.43
2.5124
3.2027
-3.9419
-3.715
-9.9419
-9.715
-8.8681
-2.8681
3.715
4.285
4.285
5.905
5.905
3.6319
3.405
2.5581
9.405
8.6319
3
6
5
8
8
8
8
8
8
21
25
35
40
40
43
44
46
46
32
13
14
43
44
47
48
47
48
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1070
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
25
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB982000000000000000000000000000000000000300000000000000000010000001F08100820000D28C19814320083C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-(dioctylamino)-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-(dioctylamino)-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C36H61F2N4O7P/c1-7-9-11-13-15-17-23-42(24-18-16-14-12-10-8-2)35(46)27(5)39-34(45)32(26(3)4)41-33(44)31(40-28(6)43)25-29-19-21-30(22-20-29)36(37,38)50(47,48)49/h19-22,26-27,31-32H,7-18,23-25H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)(H2,47,48,49)/t27?,31-,32-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
USKXYXJMYRIFHE-HUSUQQPPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
7.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
730.424593
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C36H61F2N4O7P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
730.862708
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCN(CCCCCCCC)C(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCN(CCCCCCCC)C(=O)C(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
165
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
730.424593
50
3
2
1
0
0
0
0
1
8