69964290
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7
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19
50
1
1
17
9
23
22
55
2
1
18
8
20
30
56
1
1
25
11
32
28
66
2
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255
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5.9924
7.9029
8.2136
7.6853
2.6067
10.0775
6.6137
7.6388
6.5672
6.0389
7.1885
10.8384
8.9744
7.2816
8.2601
8.5708
6.2566
7.3281
6.9709
6.3496
9.5492
6.9244
5.278
6.0389
7.8564
5.0927
9.8599
7.5457
4.6102
7.9959
5.0927
8.8349
6.6225
4.2267
9.1456
4.2267
3.6317
4.9209
3.3607
3.3607
7.4992
2.9639
4.253
8.4777
10.1241
3.2745
8.7884
10.4347
9.7669
7.4742
8.2806
8.8739
8.5502
7.9569
6.8632
6.914
6.0071
6.329
5.7358
9.5698
10.1631
8.2454
4.7517
5.5093
6.1532
8.049
9.8394
9.2461
8.8555
9.4487
7.2425
6.2315
4.2267
6.5819
4.2267
3.4391
5.5275
11.031
11.2525
2.8237
2.8237
9.3885
9.1671
8.0885
7.6918
6.9099
2.3572
4.4456
7.871
10.5381
8.3743
11.0414
2
10.6842
-2.4976
0.5602
1.5107
-5.681
3.8693
7.2138
-0.5965
-3.0357
2.0488
-6.7524
3.9498
1.1789
-4.5243
-1.3408
-1.1346
-0.1841
1.0983
-3.9862
-2.2914
-4.1924
0.0221
0.354
0.8921
-5.1429
3.2056
-5.4476
0.9726
2.255
1.6364
-4.7305
-6.4476
3.4118
-5.9476
-4.9476
4.3623
-6.9476
1.4302
2.5869
-5.4476
-6.4476
4.9004
2.1745
3.3312
5.1066
4.5685
3.125
6.0571
5.519
6.2633
-0.7515
-1.7543
-1.222
0.4356
-0.0967
1.2261
-3.5247
-0.7244
-3.5727
-4.105
-0.5975
-0.0652
-2.9078
0.5644
0.3168
2.5103
3.7949
1.5923
1.06
2.7921
3.3244
-5.9476
-7.3417
-4.3276
3.822
-7.5676
0.8408
2.7148
1.7682
0.7174
-5.1376
-6.7576
-4.9857
-3.9349
4.7078
5.4897
5.093
2.0466
3.9205
4.9787
4.107
6.5186
5.6469
3.7414
7.3417
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8
26
33
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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
1060
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB8000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043EC6F2C99200A8033577540082802031222008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)-1-oxopropyl]amino]-1-oxopropyl]amino]hexanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-6-azanyl-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C36H45N7O6/c1-39-31(18-22-9-13-25(44)14-10-22)35(48)43-32(19-23-11-15-26(45)16-12-23)36(49)41-29(8-4-5-17-37)34(47)42-30(33(38)46)20-24-21-40-28-7-3-2-6-27(24)28/h2-3,6-7,9-16,21,29-32,39-40,44-45H,4-5,8,17-20,37H2,1H3,(H2,38,46)(H,41,49)(H,42,47)(H,43,48)/t29-,30-,31-,32-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QYTWEHPGGWMMAE-YDPTYEFTSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
671.343132
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C36H45N7O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
671.7858
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CNC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
225
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
671.343132
49
4
4
0
0
0
0
0
1
96