70248072
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255
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9.2136
7.9244
6.5422
7.6138
6.3246
6.2781
4.6783
8.8564
8.5458
9.8349
8.1886
10.1456
8.4993
7.5673
9.4778
6.8994
7.2566
5.9209
5.9674
5.2531
4.9889
4.6783
5.5637
4.2746
6.6353
3.732
5.2619
4.8959
3.732
3.6067
3.9174
2.866
2.866
2
2
8.2498
8.3532
9.8555
10.4488
7.6417
7.806
8.4787
7.8854
10.6925
10.5282
6.9606
10.0041
9.2465
7.4258
6.6682
9.8203
5.3946
6.1522
5.864
5.5534
4.9684
4.3751
4.082
5.8819
5.0885
3
4.8709
3.5033
2.866
6.7349
8.0279
2.866
1.4631
1.4631
0.6644
-0.4923
3.6416
-1.4428
-2.5996
0.0458
-3.671
2.3592
1.4087
2.5655
3.1035
3.516
4.0541
1.2025
4.2603
1.9468
0.252
1.7406
-0.9048
2.4849
-1.111
-2.0615
3.4354
2.2787
-1.6491
-2.3662
-2.8662
4.1797
-3.3662
3.023
3.9735
-1.8662
-3.8662
-2.3662
-3.3662
2.2314
0.8194
1.9458
2.4781
3.3956
2.6156
4.6737
4.1414
3.224
4.0039
1.0747
4.5879
4.8355
2.2744
2.5221
0.7923
1.413
1.1653
0.5072
-0.4433
-0.4913
-1.0236
1.6894
-2.8662
4.769
2.8951
-4.2603
4.435
-1.2462
4.231
-1.9043
-4.4862
-2.0562
-3.6762
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
697
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000000000000000000000000000001600000003060C000000000005801F400001E00100800000D3CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A36F6C291B384700866F611D8D80798D9F28E80000000000A00000000000000140000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)-1-oxobutyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[cyclohexyl(oxidanyl)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H34N2O5/c31-25-13-7-4-8-18(25)14-15-22(26(32)19-9-2-1-3-10-19)27(33)30-24(28(34)35)16-20-17-29-23-12-6-5-11-21(20)23/h4-8,11-13,17,19,22,24,26,29,31-32H,1-3,9-10,14-16H2,(H,30,33)(H,34,35)/t22?,24-,26?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PNTLOYNQIYSHFT-NEQFMPMPSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
478.246772
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H34N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
478.57996
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)C(C(CCC2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)C(C(CCC2=CC=CC=C2O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
123
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
478.246772
35
3
1
2
0
0
0
0
1
6