45479427
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41
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255
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6.8777
5.1229
3.349
4.269
7.7148
10.33
9.4236
2.5369
3.403
11.9579
11.9694
12.8759
10.2606
11.0514
11.8885
13.6667
13.6204
16.2472
16.305
8.4593
18.0485
6.7389
6.8671
7.761
6.001
8.6096
9.4467
11.1555
5.135
13.7014
12.8065
11.9926
12.7834
15.3986
14.5037
13.7707
16.3166
8.4709
15.5027
14.6541
7.761
6.8671
8.6671
8.6671
6.001
6.001
5.135
7.7494
5.135
6.0171
4.225
8.5981
5.1191
4.217
5.135
7.7263
5.135
9.4582
4.269
10.3069
4.269
11.1786
10.2953
12.0388
13.6898
14.55
3.403
11.1439
12.8527
15.4217
11.9347
12.9106
16.2819
13.7245
12.818
11.0745
12.8412
12.0041
12.7718
16.2704
14.5847
10.2722
11.9232
10.2028
14.5153
11.9
13.632
15.4564
13.6551
15.387
9.3426
11.0399
13.6435
14.6425
17.1884
7.6107
7.2199
6.8623
9.2779
8.8761
8.8761
9.2779
7.7538
4.5981
6.5576
6.538
9.1501
3.6917
9.1386
7.1145
7.521
5.3471
5.7456
4.0569
3.6584
4.5872
8.9062
2.8133
9.7664
4.8059
10.7856
11.5826
7.1743
12.4318
11.6348
13.1565
14.943
14.146
11.696
5.672
5.135
11.6844
12.3123
15.0287
15.8257
11.9419
12.5175
13.3145
16.5007
16.8912
14.2418
13.3315
14.1285
10.6815
11.4785
13.347
11.4521
12.2385
16.8821
16.4757
14.9777
14.1807
10.5958
9.7988
9.6604
10.0669
13.9748
12.7905
12.4334
14.8653
15.0634
15.8604
15.037
13.0351
8.9496
9.7466
2
10.7237
10.5065
11.356
14.2635
13.6364
13.0236
9.7201
11.348
14.2072
17.1955
7.6178
16.8384
7.9188
16.0432
15.4955
15.1945
14.1207
-3.6691
-2.6244
-3.6486
-8.1937
-1.1593
-2.6291
0.8606
-11.1937
-12.6937
6.3903
5.3904
1.9006
3.3705
9.88
12.3899
8.4102
12.4099
9.9401
4.9405
9.35
3.9606
8.3301
-5.6937
-7.2283
-8.1937
-3.6491
-1.1392
0.8807
-11.6937
5.4104
7.9002
3.3905
9.9001
8.4302
10.92
-0.5892
3.9405
8.3501
-0.5692
-2.0791
-5.159
-6.6937
-5.6729
-6.7145
-5.1937
-7.1937
-5.6937
-4.1591
-6.6937
-4.1522
-5.1868
-2.6492
-3.6244
-4.1452
-8.6937
-2.1592
-9.6937
-2.1392
-10.1937
-0.6293
-11.1937
-1.1192
0.3707
-0.6092
6.4103
6.9203
-11.6937
1.8806
3.9005
6.4304
8.3902
-1.0992
6.9403
3.4105
6.9003
7.8802
4.9004
2.3906
10.9
7.9403
3.9205
2.3705
9.3901
8.3701
9.9201
11.39
11.41
3.4306
9.4101
9.4302
7.8602
10.88
10.4101
-1.0792
3.4506
7.8401
-4.8563
-7.3136
-5.7789
-5.0892
-7.2982
-6.6084
-7.8483
-7.0037
-3.8484
-8.5037
-3.9529
-5.503
-2.9529
-2.0586
-2.7442
-10.2763
-9.586
-9.6111
-10.3013
-2.3124
-0.8355
-3.9606
-0.3255
-10.8837
-1.5987
-1.5895
-0.8555
-0.1297
-0.1389
6.0941
7.3998
7.3906
0.5769
-11.3837
-12.3137
1.5768
4.2042
5.9508
5.96
7.7702
-1.5787
-1.5695
6.3602
7.055
5.1066
2.931
2.9402
7.4007
7.4099
7.5964
3.6943
10.5838
7.8397
8.5253
4.4
4.3908
8.8497
8.8404
2.4711
1.7855
10.2239
9.2801
11.7062
8.114
2.951
2.9602
11.2362
9.403
7.3806
7.3898
-11.5037
11.4133
10.5638
10.3467
10.4172
11.03
10.4029
3.6742
12.6937
8.1064
2.8306
7.2202
5.2567
9.6538
-0.8729
0.0508
-2.3829
-2.3953
6
3
8
8
8
8
8
3
8
3
3
3
3
3
3
3
3
3
3
41
42
45
45
47
50
51
52
53
60
61
65
68
69
71
79
85
86
89
48
46
47
50
51
53
54
56
54
62
29
30
82
74
76
87
90
15
16
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
2770
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
26
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
23
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FFE000000000000000000000000000000000000003C4080000000000000810000001E00140800000C3CE1980633CE83D00200A80225D2FC008200012122002088818EEC888B7636C2D1B39470096EF61BD9D827BCDF130E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-amino-5-[[(1S)-1-[[2-[[1-[[2-[[4-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxo-pentanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-amino-5-[[(1S)-1-[[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-amino-5-[[(1S)-1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-azanyl-5-[[(1S)-1-[[1-[[5-[bis(azanyl)methylideneamino]-1-[[1-[[1-[[3,6-bis(1-hydroxyethyl)-9-[3-[methanoyl(oxidanyl)amino]propyl]-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-5-[methanoyl(oxidanyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-8,9-bis(oxidanyl)-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxidanylidene-pentanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-amino-5-[[(1S)-1-[[2-[[1-[[2-[[4-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraketo-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-keto-valeric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C56H88N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h20-22,25-28,30-34,36-38,43-45,60,75-76,79-82,95-96H,3-19,23-24,57H2,1-2H3,(H,61,91)(H,63,83)(H,64,85)(H,65,84)(H,66,89)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,92)(H,93,94)(H4,58,59,62)/t27?,28?,30?,31?,32?,33?,34?,36?,37?,38-,43?,44?,45?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QIRRYPHVUMPBDX-UARRTFJPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-9.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1364.632057
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C56H88N18O22
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1365.40532
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)[C@@H]2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
636
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1364.632057
96
13
1
12
0
0
0
0
1
1000