57000902
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5.4641
6.4641
4.4641
7.1962
3.732
2.866
5.4641
6.4641
4.4641
6.3301
5.4641
3.732
8.0622
8.9282
7.1962
8.9282
7.1962
8.0622
8.0622
7.1962
7.1962
6.3301
5.4641
5.4641
4.5981
4.5981
4.5981
5.4641
4.5981
5.4641
4.5981
6.3301
5.4641
4.5981
6.3301
2.866
5.4641
2
7.5252
9.5388
9.1403
6.9841
6.5856
6.5856
9.1403
9.5388
6.9841
8.6728
8.2742
7.6636
8.4607
6.5856
6.9841
7.8067
7.4082
6.001
5.1541
4.9272
5.7741
4.386
3.9875
6.001
4.5981
5.6762
6.0747
3.9781
4.5981
5.2181
3.732
4.0611
6.8671
4.0611
6.8671
2.31
1.4631
1.69
6.001
6.7741
6.595
5.595
5.595
-1.405
-0.405
0.095
7.595
6.595
6.595
-2.905
-0.405
1.595
-5.905
-6.405
-6.405
-7.405
-7.405
-4.905
-7.905
-4.405
-3.405
-1.905
-1.405
-3.405
-1.905
1.095
0.095
1.595
-2.905
2.595
3.095
3.095
4.595
4.095
4.095
1.095
5.595
1.595
-5.595
-6.5127
-5.8224
-5.8224
-6.5127
-7.2973
-7.9876
-7.2973
-7.9876
-5.0127
-4.3224
-8.3799
-8.3799
-4.2973
-4.9876
-3.5127
-2.8224
-1.095
-2.8681
-3.715
-3.9419
-1.3224
-2.0127
-0.095
1.715
1.0124
1.7027
-2.905
-3.525
-2.905
2.215
2.785
2.785
4.405
4.405
2.1319
1.905
1.0581
7.905
7.1319
5
5
8
8
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8
8
23
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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
841
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07B3982000000000000000000000000000000000000306000000000000000010000001F08100820000D28C19814320083C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[(2S)-2-acetamido-3-[[(1R)-1-[3-cyclohexylpropyl(methyl)carbamoyl]propyl]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-[(2S)-2-acetamido-3-[[(2R)-1-[3-cyclohexylpropyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[(2S)-2-acetamido-3-[[(2R)-1-[3-cyclohexylpropyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[(2S)-2-acetamido-3-[[(2R)-1-[3-cyclohexylpropyl(methyl)amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[4-[(2S)-2-acetamido-3-[[(1R)-1-[3-cyclohexylpropyl(methyl)carbamoyl]propyl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H40F2N3O6P/c1-4-22(25(34)31(3)16-8-11-19-9-6-5-7-10-19)30-24(33)23(29-18(2)32)17-20-12-14-21(15-13-20)26(27,28)38(35,36)37/h12-15,19,22-23H,4-11,16-17H2,1-3H3,(H,29,32)(H,30,33)(H2,35,36,37)/t22-,23+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QPFJPSMUHTYLAF-PKTZIBPZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
559.262279
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H40F2N3O6P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
559.582868
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C(=O)N(C)CCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC[C@H](C(=O)N(C)CCCC1CCCCC1)NC(=O)[C@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
136
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
559.262279
38
2
2
0
0
0
0
0
1
4