3550942
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38
96
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49
11
16
18
45
46
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47
102
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113
1
1
1
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2
1
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2
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1
1
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1
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2
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2
1
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2
1
2
1
1
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2
1
1
1
1
1
1
2
1
1
1
1
1
2
2
1
1
1
1
1
2
1
1
1
1
1
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1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
10
12
14
16
17
3
1
11
7
12
15
57
3
1
21
1
18
22
77
3
1
22
21
23
24
78
3
1
23
2
22
26
79
3
1
25
1
2
27
83
3
1
47
9
48
49
103
3
1
1
5
255
1
2
3
4
5
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113
10.1375
11.0036
11.0036
15.3337
16.1997
15.3337
7.5395
16.1997
17.0658
5.4487
5.7075
4.9709
3
3.9136
3.1045
7.2806
5.1899
8.4055
2
2.5
9.2715
9.2715
10.1375
8.4055
11.0036
10.1375
11.8696
9.2715
11.0036
12.7356
11.8696
9.2715
11.0036
10.1375
13.6016
12.7356
13.6016
10.1375
14.4677
14.4677
15.3337
15.3337
16.1997
16.1997
15.3337
16.1997
17.0658
17.9318
16.1997
17.9318
17.0658
18.7978
17.0658
18.7978
17.9318
15.3337
6.0877
5.2887
4.3578
3.5759
4.3743
3.0023
2.4848
7.0686
7.872
4.591
5.0294
5.7888
8.804
8.007
2
1.38
2
1.9631
2.19
3.0369
9.2715
8.7346
9.6006
8.0955
7.8686
8.7155
11.5405
8.7346
11.5405
12.7356
11.3327
8.7346
11.5405
12.7356
14.1386
9.527
9.9255
13.9307
15.3337
11.0036
16.7367
16.7367
14.7231
15.1216
16.7367
17.6027
17.6027
18.5424
18.1438
16.5288
19.3347
16.5288
19.3347
17.9318
15.0237
14.7968
15.6437
4
2.5
-2.5
-1
-3.5
-2
3.5
0.5
-1
3.2929
4.2588
5.2414
2.4565
2.0498
3.451
2.5341
2.327
4
2.4565
1.5905
3.5
2.5
2
2
3.5
1
4
0.5
0.5
3.5
5
-0.5
-0.5
-1
4
5.5
5
-2
3.5
2.5
4
2
3.5
2.5
1
-0.5
-2
-2.5
-2.5
-3.5
-4
-4
-5
-5
-5.5
-4
4.7486
5.7738
5.3334
1.5298
1.6349
4.0625
3.4321
1.9515
2.3476
2.4874
1.7281
2.1665
4.475
4.475
3.0765
2.4565
1.8365
1.9005
1.0535
1.2805
4.12
2.81
1.69
2.5369
1.69
1.4631
3.19
0.81
0.81
2.88
5.31
-0.81
-0.81
6.12
5.31
-1.8923
-2.5826
2.19
4.62
-3.12
3.81
2.19
1.1077
0.4174
0.81
-0.69
-1.69
-2.6077
-1.9174
-3.69
-3.69
-5.31
-5.31
-6.12
-3.4631
-4.31
-4.5369
3
3
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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3
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39
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43
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54
17
15
18
24
26
27
28
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35
36
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48
51
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55
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1280
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000000000000000000000000000001600000003460C1830580000000015400001E00100800000F3CF19807330883C00600880220D21800820000200000088881880C889A363280B139A770086DD6039CB807B8C8F08FC0000200000000008000048000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenyl-propanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenyl-propanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[3-[3-[5-methyl-4-(4-methylolphenyl)-6-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzyl]carbamoylamino]-3-phenyl-propionic acid methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C47H57N3O6/c1-31-41(27-50-30-47(4)25-39(50)24-46(2,3)29-47)55-44(56-42(31)35-19-17-33(28-51)18-20-35)38-16-10-15-37(23-38)36-14-9-13-34(21-36)26-48-45(53)49-40(43(52)54-5)22-32-11-7-6-8-12-32/h6-21,23,31,39-42,44,51H,22,24-30H2,1-5H3,(H2,48,49,53)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KLVNJIWPPIZSJG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
7.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
759.424737
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C47H57N3O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
759.97198
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O)NC(CC5=CC=CC=C5)C(=O)OC)CN6CC7(CC6CC(C7)(C)C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O)NC(CC5=CC=CC=C5)C(=O)OC)CN6CC7(CC6CC(C7)(C)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
109
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
759.424737
56
7
0
7
0
0
0
0
1
3