57167893
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32
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25
66
17
32
71
28
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88
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17
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31
61
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1
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14
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72
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255
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5.4641
6.4641
4.4641
6.3301
7.1962
3.732
5.4641
6.4641
2.866
4.4641
8.0622
6.3301
5.4641
3.732
8.0622
8.9282
5.4641
4.5981
8.9282
9.7942
7.1962
7.1962
8.9282
10.6603
6.3301
9.7942
11.5263
4.5981
4.5981
3.732
8.0622
4.5981
12.3923
9.7942
5.4641
5.4641
13.2583
10.6603
4.5981
6.3301
5.4641
4.5981
6.3301
5.4641
2.866
2
6.3301
6.9641
6.3301
7.9641
9.3267
8.5297
7.4516
7.8501
6.001
4.5981
9.3957
10.1928
9.5388
9.1403
6.6592
11.0588
10.2617
8.3176
8.7162
5.7932
10.4048
10.0063
11.1278
11.9248
6.001
4.5981
3.9781
4.5981
5.2181
4.042
3.1951
3.422
8.3722
8.5991
7.7522
5.6762
6.0747
9.1836
9.5822
12.7908
11.9938
3.732
12.9483
13.7953
10.3503
11.1972
10.9703
13.5683
4.0611
6.8671
4.0611
6.8671
2.31
1.4631
1.69
7.0718
6.3815
6.5422
6.9407
6.9501
6.3301
5.7101
7.9641
8.5841
7.9641
6.75
5.75
5.75
-4.75
-1.25
-0.25
7.75
6.75
0.25
6.75
-4.75
-2.75
-0.25
1.75
-5.75
-4.25
-1.25
-1.75
-6.25
-4.75
-3.25
-4.25
-7.25
-4.25
-1.75
-7.75
-4.75
1.25
-2.75
-1.25
-2.75
0.25
-4.25
-8.75
1.75
2.75
-4.75
-9.25
3.25
3.25
4.75
4.25
4.25
5.75
1.25
1.75
8.25
7.616
9.25
7.616
-3.775
-3.775
-5.6423
-6.3326
-0.94
-1.13
-5.225
-5.225
-6.3577
-5.6674
-3.56
-3.775
-3.775
-7.1423
-7.8326
-3.06
-7.8577
-7.1674
-5.225
-5.225
0.06
1.87
-2.75
-3.37
-2.75
-0.7131
-0.94
-1.7869
-3.2869
-2.44
-2.2131
1.1674
1.8577
-8.6423
-9.3326
-3.775
-3.775
2.37
-5.2869
-5.06
-9.7869
-9.56
-8.7131
-4.2131
2.94
2.94
4.56
4.56
2.2869
2.06
1.2131
8.2266
7.8281
7.6674
8.3577
9.25
9.87
9.25
6.996
7.616
8.236
6
3
6
8
8
8
8
8
8
17
21
28
36
36
39
40
41
41
13
31
14
39
40
42
43
42
43
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1070
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
25
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FB982000000000000000000000000000000000000300000000000000000010000001F08100020000D28E19816320083C001108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanoyl]amino]-N-[2-(dihexylamino)-1-methyl-2-oxo-ethyl]-3-methyl-butanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropyl]amino]-N-[1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanoyl]amino]-N-[1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]propanoyl]amino]-N-[1-(dihexylamino)-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanoyl]amino]-N-[2-(dihexylamino)-2-keto-1-methyl-ethyl]-3-methyl-butyramide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C36H61F2N4O7P/c1-9-13-15-17-23-42(24-18-16-14-10-2)35(46)27(7)39-34(45)32(26(5)6)41-33(44)31(40-28(8)43)25-29-19-21-30(22-20-29)36(37,38)50(47,48-11-3)49-12-4/h19-22,26-27,31-32H,9-18,23-25H2,1-8H3,(H,39,45)(H,40,43)(H,41,44)/t27?,31-,32+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JHBHKJNDMAPDCG-ASXHNKEZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
730.424593
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C36H61F2N4O7P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
730.862708
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCN(CCCCCC)C(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(OCC)OCC)NC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCN(CCCCCC)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)(OCC)OCC)NC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
143
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
730.424593
50
3
2
1
0
0
0
0
1
8