5311054
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30
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82
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21
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24
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142
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9
61
80
145
1
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5
255
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179
20.9672
23.5081
17.2446
14.7037
23.2541
14.3266
18.5444
20.3664
10.6575
16.6784
10.8939
9.6598
6.2271
21.4232
18.6059
22.7693
16.106
14.4448
21.7895
16.4223
12.3313
19.1059
9.778
7.6645
14.5391
25.325
23.0527
11.0121
6.3453
19.6059
22.1058
19.7421
22.9228
18.9522
22.8318
20.5688
16.7886
22.5659
22.7011
17.643
15.4425
19.0884
18.0261
16.1575
23.6488
21.9239
15.5107
23.6802
15.6459
21.0138
12.8892
22.3662
15.8456
3.5556
4.5533
18.1152
15.1701
13.8869
5.1112
21.5334
10.7757
12.4495
24.3459
20.0966
2.9977
17.8454
8.2224
17.198
6.1089
11.3336
11.2154
3.1159
22.5331
7.7827
9.2201
11.4518
6.6668
2
16.8766
12.2131
6.785
19.1984
22.1692
20.3323
20.0315
23.1869
23.521
18.8678
23.3947
21.8145
16.1689
18.5215
23.1951
15.0679
19.7026
19.1728
18.4741
17.7922
17.452
18.2601
23.3879
16.6991
15.9543
24.0063
24.1553
23.2913
22.1838
21.361
21.664
14.9314
16.1178
15.5995
23.4505
24.2074
21.6248
12.2707
15.2282
16.3961
2.7076
14.1722
4.4042
5.12
18.5814
14.6286
15.3733
22.2426
5.2603
4.5444
20.9558
21.6549
10.4298
13.0452
12.3837
24.5755
23.8186
2.8486
3.5644
15.9692
12.6039
17.6781
19.1059
7.6039
5.9598
6.6756
11.4881
3.6727
2.8432
2.559
9.5054
8.3784
7.7169
23.1108
22.4116
10.8561
11.5176
7.9371
2.0423
1.3814
1.9577
13.9269
14.7599
16.723
16.2759
17.0303
12.1708
12.8316
12.2554
25.7377
25.5193
6.1893
6.8508
18.3772
23.6725
22.755
10.3935
11.358
10.9301
5.7267
6.6912
4.0903
1.3696
4.0903
1.3696
-2.3443
-1.6041
-5.4088
-4.6936
-3.9573
-4.1868
-0.5013
-3.889
-2.7862
2.6535
3.4428
0.0557
1.9226
0.1239
-2.7012
-2.7012
-1.4676
-3.8669
-2.161
-3.7526
4.0462
-0.6027
-5.0184
1.2268
-1.0582
3.4428
1.9226
4.4335
2.4993
5.0468
3.4952
3.173
2.6535
1.0347
-0.942
3.173
0.0557
6.0375
4.6694
3.4292
4.0719
3.9143
-0.942
-1.1455
1.0347
-3.3323
-0.6377
-1.8843
-1.8843
-5.2076
-5.2758
-3.7307
3.2705
-0.706
-4.446
-4.1868
-2.2293
0.2604
-0.3993
-3.7307
-6.0375
-4.6936
-2.9227
-3.3323
-4.5142
-1.3994
-3.1274
-4.3095
-4.164
-2.0245
-2.9909
0.3286
-3.6843
-5.9692
-4.9414
-3.1956
-1.9563
3.9102
2.5394
4.2437
4.9818
1.9384
2.662
4.4326
3.2353
3.1344
2.6746
4.0571
-0.5674
0.5497
5.9531
6.6517
6.1219
5.2435
4.4354
4.0952
0.098
3.731
4.0149
3.5653
4.4294
4.5784
4.4772
4.1742
3.3514
-0.7211
-0.8159
2.2802
-1.7214
-1.4716
-3.4377
-0.5954
-1.8279
-1.599
-5.1496
0.6807
-5.8776
-5.5272
-4.4415
2.9687
2.6847
-3.1244
-3.8442
-4.1946
-4.412
-4.7947
-2.7438
0.4322
0.8769
0.1766
-0.0731
-6.6393
-6.2888
-3.1244
-2.0245
-5.2907
-4.4869
-2.8804
-5.116
-4.7655
-3.6842
-4.0368
-3.7526
-4.5821
-1.6042
-1.8527
-1.408
-3.9387
-3.556
0.1568
-0.2879
-4.3094
-5.3507
-5.9269
-6.5878
3.9478
4.6255
-4.3408
-5.0951
-5.5421
-3.8142
-3.238
-2.5771
-0.1401
-1.1915
-2.1281
-2.5728
-6.0058
-5.0043
-5.5623
1.2691
1.7413
-4.5141
-1.0159
-0.5436
6
5
5
5
6
5
5
3
6
6
6
5
5
30
31
37
39
41
50
51
54
56
61
66
67
71
32
33
44
48
18
60
21
119
123
23
7
24
9
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
2050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
18
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
28
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FFC00000000000000000000000000000000000000000000000000000000000000001E00100800000D3CE18006020002C0020008000110100000000000000000008188000002501600C0201440000236009000011C88008E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-5-methyl-heptanamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methylheptanamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methylheptanamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S)-4-azanyl-1-[[(2S,3R)-1-[[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-12,15-bis(2-methylpropyl)-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-5-methyl-heptanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-diisobutyl-2,5,8,11,14,17,20-heptaketo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-5-methyl-enanthamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YKQOSKADJPQZHB-QNPLFGSASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1154.749927
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C52H98N16O13
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1155.43392
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
491
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1154.749927
81
13
12
1
0
0
0
0
1
1001