(6S,9S,12S,15S,18S,21S,24S,30S)-1-AMINO-30-(2-AMINO-2-OXOETHYL)-6-(2-AMINOACETAMIDO)-9,12-BIS(4-AMINOBUTYL)-21-(2-CARBOXYETHYL)-15,18-BIS(3-GUANIDINOPROPYL)-24-(4-HYDROXYBENZYL)-1-IMINO-27,27-DIMETHYL-7,10,13,16,19,22,25,28-OCTAOXO-2,8,11,14,17,20,23,26,29-NONAAZAHENTRIACONTAN-31-OIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key CNWLUHZSDQGQTO-QSVFAHTRSA-N
Smiles CC(C)(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C54H94N22O15/c1-54(2,50(91)75-38(49(89)90)27-39(58)78)76-48(88)37(26-29-15-17-30(77)18-16-29)74-47(87)36(19-20-41(80)81)73-46(86)35(14-9-25-67-53(63)64)72-45(85)34(13-8-24-66-52(61)62)71-44(84)33(11-4-6-22-56)70-43(83)32(10-3-5-21-55)69-42(82)31(68-40(79)28-57)12-7-23-65-51(59)60/h15-18,31-38,77H,3-14,19-28,55-57H2,1-2H3,(H2,58,78)(H,68,79)(H,69,82)(H,70,83)(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,91)(H,76,88)(H,80,81)(H,89,90)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H94N22O15
Molecular Weight 1291.46

Cross References

Resources Reference
ChEMBL CHEMBL2296608
PubChem 76324039
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