3033690
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9.3257
10.5505
13.0767
5.1646
8.7675
6.928
8.7675
9.5336
7.8394
10.0688
8.9099
3.7634
7.0354
8.3292
10.4995
8.9984
9.8074
10.6041
12.0822
9.9119
11.5822
8.8292
11.4131
7.3347
9.6335
6.7469
9.6335
8.7904
9.8609
5.7524
8.7675
7.1537
10.4995
10.3426
13.6645
11.0858
9.3916
14.659
13.2578
10.8778
9.1836
15.2468
13.8456
9.9268
14.8401
4.1701
7.9014
3.5823
7.9014
3.989
2.5878
7.0354
8.7675
3.4013
2
7.0354
8.7675
2.4067
7.9014
8.3995
10.3862
10.0252
12.4199
10.1035
10.5184
12.1486
11.3906
9.0208
8.2628
11.1031
11.9147
7.3635
10.1704
5.1952
5.9233
8.5554
8.1569
7.7201
7.4058
6.5873
10.1895
11.0365
10.8095
11.6754
8.9308
14.9112
12.6412
11.3386
8.594
15.8634
13.5934
9.7979
15.2045
4.6056
2.3356
6.4985
9.3044
3.6534
1.3834
6.4985
9.3044
2.0423
7.9014
1.0903
5.7862
-1.9887
5.8679
-5.2206
3.4408
-2.2206
2.0685
2.4286
0.4212
-0.866
4.8498
-5.2206
4.4589
-2.2206
3.7158
5.117
-1.2261
-1.8842
4.1225
-1.0182
5.3249
-2.6273
4.3544
-2.7206
5.1634
-3.7206
2.7376
-0.5569
5.0589
-4.2206
6.0769
-4.2206
6.7643
-1.1797
7.4334
7.0733
-1.2842
-0.2662
8.4116
8.0515
-0.4752
0.5429
8.7206
0.4383
5.7634
-5.7206
6.5724
-6.7206
7.4859
6.4678
-7.2206
-7.2206
8.2949
7.2769
-8.2206
-8.2206
8.1904
-8.7206
3.5553
4.8948
-1.4483
-1.3642
3.5328
4.2514
-0.766
-0.4285
5.9146
5.5771
-3.1643
-2.9918
5.2282
-3.4106
4.7871
4.4629
-3.638
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5.8248
6.6433
6.3291
-4.7575
-4.5306
-3.6837
7.2418
6.6585
-1.8506
-0.2013
8.8264
8.243
-0.54
1.1093
9.327
0.9399
7.5507
5.9014
-6.9106
-6.9106
8.8613
7.212
-8.5306
-8.5306
8.692
-9.3406
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
582
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F3C00700008000000000000000000000162C000003060C1800000000000015400001E04000000000D28C5D804B20983000008880221D218000200002408100888198800C80A2032A09530842100248600B889879899028E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;(2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-2-pyrrolidinecarboxylate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;(2S,4S)-1-[(2S)-2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;(2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-propanoyl]-4-(phenylthio)pyrrolidine-2-carboxylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NSYUKKYYVFVMST-LETVYOFWSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
896.160641
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C44H44CaN2O8S4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
897.16676
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
256
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
896.160641
59
6
6
0
0
0
0
0
3
1