70423301
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5.6352
8.6173
5.8994
9.6423
9.2851
7.1885
2.6067
9.5027
9.8599
6.9709
6.9244
7.9959
6.0389
7.5457
11.5528
7.2816
8.2601
8.9279
7.3281
6.3496
6.6137
6.2566
9.9064
7.6388
6.0389
5.278
5.0927
10.5743
6.5672
5.0927
6.6225
4.6102
4.2267
4.2267
8.2136
8.9744
4.9209
3.6317
3.3607
7.8564
3.3607
8.8349
4.253
2.9639
3.2745
9.1921
9.1456
10.6208
8.4777
10.1241
11.2886
8.7884
10.4347
9.7669
12.2671
10.978
12.935
11.6458
12.6243
7.6956
8.7864
8.0288
8.4016
9.1592
7.1355
6.3642
6.329
5.7358
6.8632
10.4328
9.6752
7.5311
4.7517
5.5093
10.0479
10.8055
7.8033
7.2425
6.2315
4.2267
4.2267
7.6872
8.4448
5.5275
3.4391
11.9668
11.7454
2.8237
2.8237
8.8555
9.4487
4.4456
2.3572
11.1472
10.3895
7.871
10.5381
2
8.3743
11.0414
10.1094
9.9595
12.4598
10.3713
13.5417
11.4532
13.0384
-0.1837
-2.2104
3.4122
-4.6495
-2.9547
4.5689
4.4883
3.2865
1.5917
-1.6723
0.9731
-4.1114
-6.1333
2.8741
-1.5917
-0.7218
-0.5155
-1.2598
-3.3671
-3.5733
0.0225
1.7174
-1.0536
-2.4166
-4.5239
1.5111
-4.8286
-1.7979
2.6679
-5.8286
-5.3286
2.2554
-4.3286
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2.1298
-3.9052
3.206
2.0492
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3.8246
-5.8286
4.0308
3.9503
2.7935
3.744
2.336
4.9814
-4.4433
5.7257
5.1876
-5.1876
6.6762
6.1381
6.8824
-4.9814
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-1.1832
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0.0597
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-3.486
1.8452
-0.726
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1.1009
1.1835
0.9359
-2.1256
-2.3732
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-3.7086
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1.8022
1.5545
3.3338
1.4599
-2.0532
-1.0024
-4.5186
-6.1386
3.4112
3.9435
4.5396
2.6657
-4.1156
-3.868
5.5978
4.7261
4.3605
7.1376
6.266
3.4144
7.4717
-4.392
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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
1380
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
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
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FBC000000000000000000000000000001600000003060C180000000005801F400001E00100800000C2CE19E063CCEF3C99600A80335F75C0082802031222008D9A1BE6C990A66F2C2B5BB9C700864D631D8F80798C9E08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-(1-oxo-2-phenylethyl)amino]acetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylethanoyl)amino]ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C44H48N6O9/c45-22-10-9-17-36(47-42(56)37(25-32-26-46-35-16-8-7-15-34(32)35)49-44(58)59-28-31-13-5-2-6-14-31)41(55)48-38(23-30-18-20-33(51)21-19-30)43(57)50(27-40(53)54)39(52)24-29-11-3-1-4-12-29/h1-8,11-16,18-21,26,36-38,46,51H,9-10,17,22-25,27-28,45H2,(H,47,56)(H,48,55)(H,49,58)(H,53,54)/t36-,37-,38-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YWJKOKOZYUJUEY-QXUSSCGESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
804.348277
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C44H48N6O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
804.88672
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
233
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
804.348277
59
3
3
0
0
0
0
0
1
16