6451153
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12
9
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38
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1
13
12
16
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39
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1
18
3
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23
50
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19
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57
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255
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2.866
9.7942
4.5981
2.866
5.4641
3.366
2.366
6.3301
7.1962
4.5981
9.7942
6.3301
6.3301
5.4641
7.1962
5.4641
8.0622
3.732
8.9282
7.1962
2.866
4.5981
3.732
3.732
8.9282
3.732
2.866
5.4641
2
3.732
2
6.3301
2
3.732
2.866
6.3301
7.1962
6.8671
5.7932
5.8626
5.0656
7.8067
7.4082
7.1962
5.1541
4.9272
5.7741
7.6636
8.4607
3.732
9.4651
6.5762
7.1962
7.8162
2.654
2.2554
5.135
3.1215
3.52
8.7162
8.3176
5.135
4.3426
3.9441
10.3312
9.7942
1.4631
4.269
2.31
1.4631
1.69
9.7942
5.7932
1.4631
4.269
2.866
6.9501
6.3301
5.7101
6.8862
7.7331
7.5062
3.5
0.5
-1.5
0.5
3
4.366
2.634
1.5
-1
0.5
-1.5
-1.5
-2.5
-1
-3
-3
-1.5
-1
-1
-4
-1.5
1.5
0
2
0
3
-2.5
2
-3
-3
4
3.5
-4
-4
-4.5
4.5
3
-1.81
-2.19
-0.5251
-0.5251
-3.1077
-2.4174
-0.38
-2.4631
-3.31
-3.5369
-1.975
-1.975
-1.85
-0.69
-4
-4.62
-4
-0.9174
-1.6077
1.19
2.1077
1.4174
0.5826
-0.1077
0.19
2.8923
3.5826
-1.19
-2.12
-2.69
-2.69
4.5369
4.31
3.4631
1.12
3.81
-4.31
-4.31
-5.12
4.5
5.12
4.5
2.4631
2.69
3.5369
5
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3
6
5
8
8
8
8
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13
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50
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
769
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
19
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07B3800600000000000000000000000000000000000300000000000000000010000001E04100000000D3CE5D806B20882C0040E880221D21872420000200010088881C800880A6032A0913497200024D60198880798C8A08E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
isopropyl (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
propan-2-yl (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
propan-2-yl (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21+,22-,23+,24?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
PGOKBMWPBDRDGN-SIPQYZPLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
559.274978
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C26H45N3O6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
559.782
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
559.274978
37
5
4
1
0
0
0
0
1
2