68118822
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10.6741
8.294
9.5839
10.314
7.8518
11.9613
7.1192
9.7231
7.7148
5.8368
9.7231
8.7148
10.6741
11.2619
8.7148
12.0709
12.0709
8.7169
10.9831
6.9475
6.0084
5.2411
9.586
4.3021
5.4127
3.7064
3.5347
4.6454
2.939
2
3.1106
9.5918
10.2357
12.4354
12.5725
11.7065
11.7065
12.5725
12.4354
7.4059
6.4842
10.5056
10.206
9.5872
8.966
5.2546
6.3126
4.1957
5.9949
2.9526
4.7518
2.4632
2.2133
1.4178
1.7867
2.4998
3.217
3.7214
0.9784
-1.242
2.1717
-2.3338
2.1753
-1.7986
-0.9508
-0.3306
0.6756
1.3635
0.6694
0.6735
-0.6396
0.1694
-0.3348
0.7572
-0.4184
1.6735
-1.5907
0.0343
0.3783
-0.2629
3.1717
0.0811
-1.2481
-1.5453
-0.5601
-1.8893
-2.1866
-1.8426
-3.1717
1.5092
-1.078
0.2556
1.1216
1.2588
-0.92
-0.7828
0.0832
1.2131
0.7759
-2.9235
3.1705
3.7917
3.173
1.5767
1.761
0.6919
-1.4613
-0.3469
-2.5001
-2.5841
-1.2604
-1.6293
-2.4248
-3.2781
-3.7825
-3.0653
6
3
6
3
8
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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
779
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
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
00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000DA8C5D806B20883C00608880221D218008200006000100888818804880A603EA8953195600066B600B888071888C08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-[[2-amino-2-(4-isopropylphenyl)acetyl]amino]-6-methoxycarbonyl-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-[[2-amino-1-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]-6-methoxycarbonyl-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)-6-[[2-amino-2-(4-propan-2-ylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-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)-6-[[2-azanyl-2-(4-propan-2-ylphenyl)ethanoyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxidanylidene-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-[(2-amino-2-p-cumenyl-acetyl)amino]-6-carbomethoxy-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/C21H27N3O6S/c1-10(2)11-6-8-12(9-7-11)13(22)15(25)23-21(19(29)30-5)17(28)24-14(16(26)27)20(3,4)31-18(21)24/h6-10,13-14,18H,22H2,1-5H3,(H,23,25)(H,26,27)/t13?,14-,18+,21?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PBYPIWJUKLVXSD-JASLPKBKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-0.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
449.162057
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H27N3O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
449.52058
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C1=CC=C(C=C1)C(C(=O)NC2(C3N(C2=O)C(C(S3)(C)C)C(=O)O)C(=O)OC)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C1=CC=C(C=C1)C(C(=O)NC2([C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)C(=O)OC)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
164
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
449.162057
31
4
2
2
0
0
0
0
1
2