382201
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9.7942
6.3301
8.9282
2.866
6.3301
3.732
8.0622
2.866
5.4641
4.5981
9.7942
11.5263
7.1962
5.4641
8.9282
8.0622
7.1962
8.0622
8.0622
7.1962
6.3301
8.0622
4.5981
8.0622
4.5981
7.1962
9.7942
3.732
8.9282
7.1962
3.732
8.9282
8.0622
8.9282
7.1962
6.3301
9.7942
10.7942
8.7942
3.732
8.9282
8.9282
9.7942
9.7942
2
5.4641
10.6603
2.866
10.6603
6.6592
8.2742
8.6728
8.0622
6.6592
6.9841
6.5856
4.5981
5.4641
5.2087
4.8101
7.4082
7.8067
9.4651
3.1215
3.52
9.4651
6.6592
9.4651
6.6592
9.1742
9.7942
10.4142
10.7942
11.4142
10.7942
8.7942
8.1742
8.7942
7.5252
8.7162
8.3176
10.0063
10.4048
9.5822
9.1836
1.69
1.4631
2.31
5.1541
4.9272
5.7741
3.486
2.866
2.246
11.2803
10.6603
10.0403
-5.75
0.25
-2.25
-0.75
-6.75
-2.25
-5.75
2.25
-5.25
2.25
3.25
6.25
-2.25
-1.25
-4.25
3.25
-1.25
-0.75
-3.75
-4.25
-0.75
-2.75
-0.75
0.25
0.25
-5.25
-6.75
0.75
0.75
0.75
-1.25
-5.25
2.25
1.75
1.75
-5.75
-7.75
-6.75
-6.75
1.75
4.75
3.75
5.25
6.25
-1.25
-7.25
6.75
3.25
7.75
-1.56
-1.3326
-0.6423
-4.37
-2.56
-3.6674
-4.3577
-1.37
-1.87
0.1423
0.8326
-5.8326
-5.1423
-3.94
0.8577
0.1674
0.44
0.44
2.06
2.06
-7.75
-8.37
-7.75
-7.37
-6.75
-6.13
-6.13
-6.75
-7.37
3.56
5.3326
4.6423
4.6674
5.3577
6.8326
6.1423
-0.7131
-1.56
-1.7869
-6.7131
-7.56
-7.7869
3.25
3.87
3.25
7.75
8.37
7.75
3
3
3
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8
8
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8
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33
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1160
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
24
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FBC00000000000000000000000000000000000000300000000000000000010000001E00100000000C6CC1980632C882C004008802A5D258008200002102000888818864890A6032C091B19D2008649600D8C807BCBF8AAE08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl 2-[[2-[[2-(tert-butoxycarbonylamino)-5-methoxy-5-oxo-pentanoyl]amino]-3-[4-(5-oxohexanoylamino)phenyl]propanoyl]amino]pentanedioate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[3-[4-(1,5-dioxohexylamino)phenyl]-2-[[5-methoxy-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]pentanedioic acid dimethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl 2-[[2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[4-(5-oxohexanoylamino)phenyl]propanoyl]amino]pentanedioate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl 2-[[2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanylidene-pentanoyl]amino]-3-[4-(5-oxidanylidenehexanoylamino)phenyl]propanoyl]amino]pentanedioate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[2-[[2-(tert-butoxycarbonylamino)-5-keto-5-methoxy-pentanoyl]amino]-3-[4-(5-ketohexanoylamino)phenyl]propanoyl]amino]glutaric acid dimethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C33H48N4O12/c1-20(38)9-8-10-26(39)34-22-13-11-21(12-14-22)19-25(30(43)35-24(31(44)48-7)16-18-28(41)47-6)36-29(42)23(15-17-27(40)46-5)37-32(45)49-33(2,3)4/h11-14,23-25H,8-10,15-19H2,1-7H3,(H,34,39)(H,35,43)(H,36,42)(H,37,45)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NKDJEBGWRVDILU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
692.326873
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C33H48N4O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
692.75382
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)CCCC(=O)NC1=CC=C(C=C1)CC(C(=O)NC(CCC(=O)OC)C(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)OC(C)(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)CCCC(=O)NC1=CC=C(C=C1)CC(C(=O)NC(CCC(=O)OC)C(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)OC(C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
222
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
692.326873
49
3
0
3
0
0
0
0
1
72