53393836
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4.3961
7.7864
14.089
14.089
6.3852
4.5772
8.962
9.6312
9.462
10.4402
5.7974
6.2041
4.8029
3.5827
4.2151
5.6164
4.6218
2.9136
3.0827
5.9785
2.1045
2
4.9839
7.3797
6.5662
7.9675
10.5447
11.4107
12.2767
11.4107
13.1428
13.1428
12.2767
14.6726
6.414
6.7182
6.6348
4.2456
4.9738
3.9204
6.1736
5.4455
3.7011
3.7844
4.6651
4.0202
3.4151
2.6035
2.8911
3.6491
5.614
1.8084
1.3936
1.4845
2.0397
4.9416
6.0646
6.9307
7.0678
7.4102
8.1384
12.2767
10.8738
12.2767
15.1335
15.1335
-0.0067
1.2205
-0.9292
-2.5387
0.2024
-1.7292
-0.3976
-1.1407
0.4685
0.2605
1.0114
1.925
0.9069
-1.8338
1.7159
2.734
2.6294
-1.0906
-2.6998
-0.7112
-2.4919
-1.4974
-0.8157
0.3069
-1.5202
-0.5021
-0.734
-1.234
-0.734
-2.234
-1.234
-2.234
-2.734
-1.734
1.0762
1.5783
2.371
0.6351
0.3109
-2.3537
3.0058
3.33
2.0626
1.2699
3.2479
2.7794
-0.7262
-0.5537
-3.2894
-2.952
-0.2096
-0.9077
-1.6262
-2.4919
-3.1085
-2.2308
-1.8846
-2.0218
-1.1557
-0.7739
-1.0981
-0.114
-2.544
-3.354
-2.1487
-1.3192
8
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5
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28
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8
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10
27
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29
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33
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
714
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB8000000000000000000000000000001E244000030600000000000004801C000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0001C88A1AE8C981D66A284B13BB4302264DE118EA807B0D0100E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-cyclohexyl-amino]-N-cyclopentyl-propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[5-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-1-oxoethyl]-cyclohexylamino]-N-cyclopentylpropanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-cyclohexylamino]-N-cyclopentylpropanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[2-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]ethanoyl-cyclohexyl-amino]-N-cyclopentyl-propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-cyclohexyl-amino]-N-cyclopentyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)/t16-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RZNBRWZQSTXMIV-INIZCTEOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.248504
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H32N6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.54868
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OCO5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@@H](C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OCO5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.248504
34
1
1
0
0
0
0
0
1
2