70299733
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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
5.4641
4.5981
8.9282
9.7942
7.1962
7.1962
8.9282
10.6603
6.3301
9.7942
11.5263
4.5981
3.732
4.5981
8.0622
4.5981
9.7942
12.3923
5.4641
5.4641
13.2583
10.6603
4.5981
6.3301
5.4641
2.866
4.5981
6.3301
5.4641
2
9.3267
8.5297
7.4516
7.8501
6.001
4.5981
9.3957
10.1928
9.5388
9.1403
6.6592
8.3176
8.7162
11.0588
10.2617
5.7932
11.1278
11.9248
10.4048
10.0063
6.001
4.5981
4.042
3.1951
3.422
3.9781
4.5981
5.2181
8.3722
8.5991
7.7522
12.7908
11.9938
9.1836
9.5822
5.6762
6.0747
3.732
10.3503
11.1972
12.9483
13.7953
13.5683
10.9703
4.0611
6.8671
4.0611
6.8671
2.31
1.4631
1.69
6.7741
6.001
7.345
6.345
6.345
-4.155
-0.655
0.345
0.845
8.345
7.345
7.345
-4.155
-2.155
0.345
2.345
-5.155
-3.655
-0.655
-1.155
-5.655
-4.155
-2.655
-3.655
-6.655
-3.655
-1.155
-7.155
-4.155
-2.155
-0.655
1.845
-2.155
0.845
-8.155
-3.655
2.345
3.345
-4.155
-8.655
3.845
3.845
5.345
1.845
4.845
4.845
6.345
2.345
-3.18
-3.18
-5.0473
-5.7376
-0.345
-0.535
-4.63
-4.63
-5.7627
-5.0724
-2.965
-6.5473
-7.2376
-3.18
-3.18
-2.465
-4.63
-4.63
-7.2627
-6.5724
0.655
2.465
-0.1181
-0.345
-1.1919
-2.155
-2.775
-2.155
-2.6919
-1.845
-1.6181
-3.18
-3.18
-8.0473
-8.7376
1.7624
2.4527
2.965
-9.1919
-8.965
-4.6919
-4.465
-3.6181
-8.1181
3.535
3.535
5.155
5.155
2.8819
2.655
1.8081
7.8819
8.655
6
3
5
8
8
8
8
8
8
17
21
30
36
36
39
40
41
41
13
31
14
39
40
43
44
43
44
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1010
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
21
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-(dihexylamino)-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-(dihexylamino)-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-(dihexylamino)-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-(dihexylamino)-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-(dihexylamino)-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/C32H53F2N4O7P/c1-7-9-11-13-19-38(20-14-12-10-8-2)31(42)23(5)35-30(41)28(22(3)4)37-29(40)27(36-24(6)39)21-25-15-17-26(18-16-25)32(33,34)46(43,44)45/h15-18,22-23,27-28H,7-14,19-21H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)(H2,43,44,45)/t23?,27-,28-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VSMBWVBVCNNZOS-HMCKCBAOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
674.361993
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C32H53F2N4O7P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
674.756388
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
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)(O)O)NC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
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)(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
674.361993
46
3
2
1
0
0
0
0
1
8