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9.2365
6.5715
8.8764
10.5236
5.3442
4.4545
6.1266
8.2854
6.5715
8.2854
9.8242
9.2365
7.2771
7.2771
10.6333
10.6333
9.5455
5.605
4.8994
3.9329
5.1602
3.2273
3.6721
2.2608
2.7056
4.7153
2
4.0097
4.2705
3.0432
3.5648
2.3376
2.5984
8.1542
8.7981
6.4915
10.9977
11.1349
10.2688
10.2688
11.1349
10.9977
6.7332
4.6777
9.0679
3.389
4.1096
1.8233
2.544
5.2767
5.072
1.4008
4.8697
2.8815
3.7265
1.7384
2.1609
-0.9877
-3.0094
-4.2999
-3.7647
-1.8062
1.5417
1.09
-2.2967
-0.584
-1.2967
-1.7967
-2.6057
-1.2926
-2.3008
-1.2089
-2.3845
-3.5568
-0.8408
-0.1323
-0.3891
0.8331
0.3194
-1.3545
0.0626
-1.6113
2.5071
-0.9028
3.2156
4.181
2.9588
4.8896
3.6674
4.6327
-0.4569
-3.0441
-1.617
-1.7105
-0.8445
-0.7073
-2.8861
-2.7489
-1.8829
0.0145
-0.9529
-4.8896
0.918
-1.7938
0.5019
-2.2099
2.2439
3.0142
-1.062
4.3402
2.3602
5.4881
3.5081
5.072
6
6
3
3
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
790
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100800000D28E5D806B20883C00608880221D218000200006000100888818808880A663EA8B53996700026F601B8A80798C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-[(3-benzyloxy-3-oxo-2-phenyl-propanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-[(1,3-dioxo-2-phenyl-3-phenylmethoxypropyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanylidene-2-phenyl-3-phenylmethoxy-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-[(3-benzoxy-3-keto-2-phenyl-propanoyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3,(H,25,27)(H,29,30)/t16?,17?,18-,21+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XISLDFJJHQQSDZ-JWYNLTDQSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.135507
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H24N2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.52216
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1([C@@H](N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
468.135507
33
4
2
2
0
0
0
0
1
4