(2R,5R,8R,11R,14R,17R,20R,23R,26R,29R,32R,35R)-35,39-DIAMINO-32-(4-AMINOBUTYL)-20,23-DIBENZYL-5,8,11,14-TETRAKIS(3-GUANIDINOPROPYL)-29-ISOBUTYL-26-ISOPROPYL-2,17-DIMETHYL-4,7,10,13,16,19,22,25,28,31,34-UNDECAOXO-3,6,9,12,15,18,21,24,27,30,33-UNDECAAZANONATRIACONTAN-1-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 ZCLFOJXUWXDVPT-YSSPPYOFSA-N
Smiles CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)O
InChI
InChI=1S/C71H122N26O13/c1-40(2)37-52(94-62(104)47(26-14-16-32-73)90-57(99)46(74)25-13-15-31-72)65(107)97-55(41(3)4)66(108)96-54(39-45-23-11-8-12-24-45)64(106)95-53(38-44-21-9-7-10-22-44)63(105)87-42(5)56(98)89-49(28-18-34-84-69(77)78)59(101)92-51(30-20-36-86-71(81)82)61(103)93-50(29-19-35-85-70(79)80)60(102)91-48(27-17-33-83-68(75)76)58(100)88-43(6)67(109)110/h7-12,21-24,40-43,46-55H,13-20,25-39,72-74H2,1-6H3,(H,87,105)(H,88,100)(H,89,98)(H,90,99)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,108)(H,97,107)(H,109,110)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t42-,43-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C71H122N26O13
Molecular Weight 1547.89

Cross References

Resources Reference
ChEMBL CHEMBL2298385
PubChem 76327763
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