16760531
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14
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40
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41
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2
1
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59
1
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255
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0
6.934
4.403
11.3312
6.135
4.403
7.001
4.903
3.903
7.8671
8.7331
6.135
11.3312
7.8671
7.8671
7.001
8.7331
7.001
9.5991
5.269
10.4651
8.7331
4.403
5.269
6.135
10.4651
5.269
5.269
4.403
7.001
3.5369
5.269
3.5369
7.8671
3.5369
5.269
4.403
7.8671
8.7331
7.8671
7.3301
7.3996
6.6025
9.3437
8.9451
8.7331
6.691
6.4641
7.311
9.2006
9.9976
5.8059
11.0021
8.1131
8.7331
9.3531
4.1909
3.7924
5.5981
4.6584
5.0569
10.2531
9.8546
6.672
5.8796
5.481
11.8681
11.3312
3
5.8059
11.3312
3.8469
3
3.2269
7.3301
3
5.8059
4.403
8.4871
7.8671
7.2471
8.4231
9.27
9.0431
1
7.934
6.12
0
11.12
8.12
6.12
8.12
10.62
11.986
10.254
9.12
6.62
8.12
6.12
6.12
5.12
6.62
4.62
4.62
6.12
6.62
6.62
3.62
6.12
7.62
9.12
7.62
9.62
10.62
5.12
9.62
4.62
4.62
11.62
11.12
3.62
3.62
3.12
12.12
10.62
6.74
5.43
7.095
7.095
4.5123
5.2026
7.24
5.1569
4.31
4.0831
5.645
5.645
6.93
6.93
3.62
3
3.62
6.7026
6.0123
8.81
9.7277
9.0374
8.2026
7.5123
7.81
10.5123
11.2026
6.43
5.5
4.93
4.93
8.74
12.1569
11.93
11.0831
11.43
3.31
3.31
2.5
12.12
12.74
12.12
10.0831
10.31
11.1569
6.12
0
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5
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6
5
8
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5
13
12
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37
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
769
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
19
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B3800660000000000000000000000000000000000300000000000000000010000001E04100000000D3CE5D806B20882C0040E880221D21872420000200010088881C800880A6032A0913497200024D60198880798C8A08E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
isopropyl (2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate;dihydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester;dihydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate;dihydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate;dihydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester;dihydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H45N3O6S2.2ClH/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);2*1H/t19-,21-,22+,23-,24+;;/m1../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ICKVQWDEDGGWBC-DLEGUINGSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
631.228334
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H47Cl2N3O6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
632.70388
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N.Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[C@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N.Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
631.228334
39
5
5
0
0
0
0
0
3
2