40586562
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4.345
6.3301
12.4725
12.4725
8.9282
8.0622
5.4641
7.1962
6.3871
8.0052
7.6962
7.1962
3.732
2.866
8.9282
4.5981
6.3301
7.1962
9.7942
8.0622
2
2.866
7.1962
10.6603
9.7942
11.5263
11.5263
10.6603
13.0561
6.6962
6.1084
6.5151
5.1138
5.9273
4.5261
4.9328
7.7331
4.1306
3.3335
2.866
9.3267
8.5297
4.1996
4.9966
5.4641
7.8162
7.1962
6.5762
2.31
1.4631
1.69
2.246
2.866
3.486
6.9841
6.5856
10.6603
9.2573
10.6603
13.517
13.517
7.1317
4.8617
6.1795
3.9095
-4.3874
1.8874
3.1922
1.5827
1.3874
2.8874
3.3874
0.3875
-0.2003
-0.2003
-1.1514
3.3874
3.3874
2.8874
3.3874
2.8874
2.8874
4.3874
2.8874
1.8874
3.3874
1.8874
1.3874
3.3874
1.8874
2.8874
1.8874
1.3874
2.3874
-1.1514
-1.9604
-2.8739
-1.8559
-3.683
-2.6649
-3.5784
3.6974
3.8624
3.8624
3.5074
3.8624
3.8624
2.4125
2.4125
4.0075
4.3874
5.0075
4.3874
3.9244
3.6974
2.8505
1.8874
1.2674
1.8874
1.9701
1.2798
4.0075
1.5774
0.7675
1.9727
2.8022
-2.9388
-1.2895
-4.2494
-2.6001
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
737
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB90000000000000000000000000000016240000030600000000000004801D000001F00180000000D2CC19B0F331E87C00400AA022372300092080220A0001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-isopentyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-(3-methylbutyl)propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-(3-methylbutyl)propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-piperonyl-amino]-N-isoamyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H29FN6O4/c1-16(2)10-11-27-25(34)17(3)31(13-18-4-9-21-22(12-18)36-15-35-21)23(33)14-32-29-24(28-30-32)19-5-7-20(26)8-6-19/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H,27,34)/t17-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KHZFEVVNPWAYMO-KRWDZBQOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
496.223432
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H29FN6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
496.533963
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CCNC(=O)C(C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@@H](C(=O)NCCC(C)C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
496.223432
36
1
1
0
0
0
0
0
1
2