70679355
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21
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1
25
13
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70
2
1
32
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2
1
36
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82
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97
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255
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6.5422
6.3246
4.6318
8.6388
9.5708
12.5528
3.6067
3.9639
13.5779
13.2207
14.2922
6.2781
6.8994
8.4993
7.6138
4.6783
9.928
11.792
11.2637
5.9674
8.1886
8.8564
4.9889
9.8349
5.9209
4.6783
10.5028
7.2101
6.6353
5.6103
3.732
8.2816
5.2531
3.732
11.4813
10.9065
5.2619
9.2601
11.2171
7.971
2.866
11.5743
2.866
11.9315
12.1957
4.2746
2
2
11.6208
12.2887
12.5063
12.8635
12.91
13.4848
13.842
13.2672
11.978
14.1527
13.935
12.6459
13.6244
5.5534
7.7745
8.3301
9.0877
4.9684
4.3751
10.3613
9.6037
6.1135
9.9764
10.734
6.8848
7.3135
8.6919
9.0886
7.9099
8.4742
5.7794
5.0218
7.8064
10.7139
11.5019
12.0951
5.8819
4.8709
11.1966
10.6033
9.7354
7.424
7.5884
2.866
2.866
11.9846
12.3813
11.2026
11.3248
10.657
1.4631
1.4631
11.0739
11.2383
12.0923
12.6709
8.4462
13.6774
14.2561
3
13.4598
11.3714
14.7593
14.5417
12.4533
14.1845
14.0996
6.0575
-0.1837
2.9997
-1.4661
1.3855
-0.6412
5.4389
3.744
-3.0803
-1.3855
-6.47
2.4617
4.3627
6.47
0.9731
-1.2551
-0.3093
5.3938
-1.7979
1.5111
5.5194
4.7751
1.3049
4.9814
4.1565
0.3544
4.237
5.3132
0.7668
3.206
0.0497
0.2288
4.9008
-0.9503
4.4433
-0.1031
-0.4503
0.435
0.8474
-0.7218
0.5497
-0.8474
-1.4503
-2.5422
1.0536
4.6946
0.0497
-0.9503
-3.4928
-4.237
2.0042
0.3093
-2.336
2.2104
0.5155
-4.0308
-5.1876
1.4661
-4.7751
-5.9319
-5.7257
1.9726
5.9809
4.4475
4.1999
1.9246
1.3923
5.309
5.5566
4.7458
3.9094
3.6618
2.5895
3.9012
7.0593
6.2774
6.6626
0.8181
5.2284
5.476
1.5624
-0.6924
3.8236
4.3559
-0.4503
-1.8444
1.4671
0.9348
-0.8987
-0.4297
-1.2097
1.1697
-2.0703
5.9831
5.2012
5.5864
-2.6701
-1.9258
0.3597
-1.2603
-3.2007
-3.9807
2.4656
-0.28
-2.0554
2.7997
0.0541
5.311
-3.4415
-5.3154
1.5939
-4.6473
-6.5212
-2.9525
-7.0593
8
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8
8
16
16
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31
31
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36
41
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60
34
37
12
14
13
31
37
34
41
15
43
17
47
48
19
51
52
48
56
57
54
55
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2
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1470
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
24
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(5S)-5-azaniumyl-6-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S)-6-ammonio-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]ammonium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S)-6-azaniumyl-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]azanium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]azanium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(5S)-5-ammonio-6-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-6-keto-hexyl]ammonium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H52N8O11/c43-17-7-6-11-29(44)37(55)46-33(21-36(53)54)40(58)48-32(20-26-22-45-30-12-5-4-10-28(26)30)39(57)50-35(23-51)41(59)47-31(18-24-8-2-1-3-9-24)38(56)49-34(42(60)61)19-25-13-15-27(52)16-14-25/h1-5,8-10,12-16,22,29,31-35,45,51-52H,6-7,11,17-21,23,43-44H2,(H,46,55)(H,47,59)(H,48,58)(H,49,56)(H,50,57)(H,53,54)(H,60,61)/p+2/t29-,31-,32-,33-,34-,35-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ORAWTQLGAVSURU-LXOXETEGSA-P
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
846.391205
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H54N8O11+2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
846.92516
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CCCC[NH3+])[NH3+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])[NH3+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
332
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
846.391205
61
6
6
0
0
0
0
0
1
64