3392731
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255
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6.3301
3.732
8.0622
8.9282
4.5981
5.4641
8.0622
8.0622
8.9282
7.1962
9.7942
8.9282
9.7942
7.1962
3.732
6.3301
2.866
3.732
2.866
2
2
6.3301
4.5981
5.4641
6.3301
6.3301
7.1962
5.4641
7.1962
5.4641
6.3301
7.1962
6.6962
7.6962
8.0622
8.0622
7.4516
7.8501
9.3267
8.5297
6.5856
6.9841
10.4048
10.0063
8.5297
9.3267
10.0063
10.4048
7.8067
7.4082
3.732
5.7196
6.1181
3.9441
4.3426
3.2646
2.4675
1.788
1.3894
2.4675
3.2646
1.3894
1.788
6.9407
6.5422
5.135
5.252
4.8535
6.5422
6.9407
7.7331
4.9272
7.7331
4.9272
7.2331
6.3862
6.1592
7.1592
8.0062
8.2331
8.5991
4.095
-1.405
6.095
4.595
-2.905
-1.405
-4.905
-5.905
-4.405
-4.405
-4.905
-6.405
-5.905
-3.405
-3.405
-2.905
-2.905
-4.405
-4.905
-3.405
-4.405
-1.905
-1.905
-0.405
0.095
1.095
1.595
1.595
2.595
2.595
3.095
4.595
5.461
3.729
5.095
-4.285
-5.7973
-6.4876
-3.93
-3.93
-4.2973
-4.9876
-5.0127
-4.3224
-6.88
-6.88
-6.4876
-5.7973
-3.5127
-2.8224
-2.785
-2.7973
-3.4876
-4.9876
-4.2973
-2.43
-2.43
-2.8224
-3.5127
-5.38
-5.38
-4.2973
-4.9876
-2.0127
-1.3224
-3.215
0.1776
-0.5127
-0.4876
0.2027
1.285
1.285
2.905
2.905
5.771
5.998
5.151
3.419
3.192
4.039
6.405
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
636
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B30004000000000000000000000000000000000003060C0000000000000010000001E04100800000D28C1D804330983C00208880220D21800020000200810088899080088882022A09111846000289602A888071080800E10000000000000002000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[4-[2-[[(cyclohexylamino)-oxomethyl]-(4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]thio]-2-methyl-propionic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
PKNYXWMTHFMHKD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
502.322914
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C29H46N2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
502.75214
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
94.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
502.322914
35
0
0
0
0
0
0
0
1
2