69795691
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8.1886
7.9244
8.4993
7.6138
10.4097
6.3246
14.4168
14.1628
8.5458
10.1456
6.2781
9.1206
4.6783
9.0741
6.8529
6.7599
6.4957
5.2066
6.4027
8.049
7.5673
9.8349
6.8994
9.7884
5.9674
10.5028
8.8564
7.2566
7.2101
4.9889
9.4778
10.7669
4.6783
11.4813
3.732
8.7634
6.5422
7.7849
9.4312
3.732
11.6159
5.2619
6.6353
7.117
2.866
11.792
12.1491
2.866
11.5827
12.498
7.4277
2
2
12.7705
13.1276
13.4383
12.4317
13.347
13.3138
6.1851
7.0705
7.9813
9.4209
6.3525
6.5169
9.981
8.9598
5.5534
9.9764
10.734
7.757
7.5926
4.9684
4.3751
10.7523
5.864
10.644
10.5357
8.5139
9.3701
5.9953
6.1597
7.2585
8.0162
5.8819
4.8709
6.5701
6.7345
2.866
11.3779
11.9565
2.866
11.0358
12.5186
8.66
9.6807
7.9746
7.8103
1.4631
1.4631
12.9631
13.5417
12.4111
13.8939
8.0279
14.8309
14.7097
6.0817
7.1024
4.7925
5.014
6.5953
8.2416
8.4631
5.796
-0.8498
-4.4457
0.1007
-5.3962
3.1585
-6.5529
-1.3073
3.5775
-2.5446
-0.4374
-3.9076
2.0018
-7.6243
4.6471
0.6388
5.9295
2.3336
1.1769
7.6243
7.0862
-2.7508
-1.3879
-2.0065
1.2575
-4.8581
-2.1322
-1.5941
-3.7014
-1.056
-5.0643
0.3069
1.4637
-6.0148
-1.926
-6.3196
3.6966
-0.3117
3.4904
2.9523
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1.9921
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-5.6024
4.2347
-5.8196
-0.9754
-2.6703
-7.8196
2.9916
1.5211
5.1852
-6.3196
-7.3196
-0.7692
-2.464
-1.5135
3.52
2.0496
3.049
1.3831
6.88
-3.2123
-0.9264
-1.7145
-2.4944
1.8468
-3.0061
-4.3966
-2.4598
-2.7074
-1.348
-0.5681
-4.4447
-4.977
-0.3095
-3.4461
0.856
2.0389
1.8739
3.8244
-0.0197
-0.7996
3.1627
2.9151
-6.8196
-8.2136
4.5267
3.7468
-5.1996
-0.514
-3.2596
-8.4396
3.2836
0.9015
5.1086
4.775
4.8932
5.6731
-6.0096
-7.6296
-0.1799
-2.9255
4.1397
1.7576
-5.8576
-1.7688
3.2855
2.7951
2.4615
1.6384
0.5876
8.2136
7.6756
6.6248
7.4964
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35
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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
1490
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
13
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
23
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043DCEF2C99200A80335F77C0082802131222008D9A1BE6C980A66F2C291B394700864D611D8D80798D9F28EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C41H54N12O8/c42-29(6-3-17-47-40(43)44)35(56)51-32(19-23-9-13-26(54)14-10-23)38(59)52-33(20-24-11-15-27(55)16-12-24)37(58)50-31(8-4-18-48-41(45)46)36(57)53-34(39(60)61)21-25-22-49-30-7-2-1-5-28(25)30/h1-2,5,7,9-16,22,29,31-34,49,54-55H,3-4,6,8,17-21,42H2,(H,50,58)(H,51,56)(H,52,59)(H,53,57)(H,60,61)(H4,43,44,47)(H4,45,46,48)/t29-,31-,32-,33-,34-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GGYVUDMEBYSCJI-JUZBSFEJSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
842.418757
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C41H54N12O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
842.94306
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCN=C(N)N)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
365
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
842.418757
61
5
5
0
0
0
0
0
1
256