70617527
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5.8946
4.1472
5.747
7.7506
10.0182
8.7291
12.5966
5.7935
7.3934
3.2152
5.1722
3.5259
4.5044
3.2152
6.1042
2.269
8.3719
4.815
2.269
3.7988
8.6825
7.0827
5.4364
1.403
9.661
1.403
9.0397
0.5369
0.5369
10.3289
9.9717
11.3074
10.9502
11.6181
10.6861
3.5053
2.912
4.3118
6.5183
8.1793
6.2076
4.4188
8.662
8.0687
6.9793
3.4078
4.8894
5.0538
1.403
5.7789
4.9796
1.403
0
0
10.1363
9.5576
5.333
11.7215
11.1428
10.2246
11.1001
11.1475
12.7892
6.8946
0
7.7746
9.8819
7.649
9.012
7.8552
11.3254
7.2366
9.3438
3.3136
5.3355
5.8736
6.0798
4.9231
8.1871
4.6184
9.55
7.0304
3.6184
4.1184
10.5006
8.3933
8.9314
5.1184
10.7068
3.1184
8.8057
4.6184
3.6184
9.9625
11.6573
10.1687
11.8635
11.1192
8.2677
6.4933
5.961
5.4905
7.7256
8.9607
6.7751
4.1184
11.1202
10.5879
9.8053
2.7243
9.2234
8.4435
5.7384
5.4634
4.7462
2.4984
4.9284
3.3084
9.3732
12.1188
10.3434
9.7072
12.4528
7.8536
7.8062
8.6817
11.9148
0
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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
699
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB80004000000000000000000000000016000000030600000000000005801F400001E00100800000C2CE19E063ECEF2C99600A80335F75C0082802031222008D9A1BE6C980A76F6C291B395700866F611D8D80798C9E08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid methyl ester;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl (2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid methyl ester;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H28N4O6.ClH/c1-34-24(33)20(10-14-6-8-16(30)9-7-14)27-23(32)21(13-29)28-22(31)18(25)11-15-12-26-19-5-3-2-4-17(15)19;/h2-9,12,18,20-21,26,29-30H,10-11,13,25H2,1H3,(H,27,32)(H,28,31);1H/t18-,20-,21-;/m0./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WUICYBKSTSZAMZ-PSLBYKFTSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
504.177562
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H29ClN4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
504.96326
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)N.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
167
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
504.177562
35
3
3
0
0
0
0
0
2
8