(6S,9S,12S,15S,18S)-1,23-DIAMINO-18-(2-AMINOACETAMIDO)-12,15-BIS(4-AMINOBUTYL)-9-(3-GUANIDINOPROPYL)-1,23-DIIMINO-8,11,14,17-TETRAOXO-2,7,10,13,16,22-HEXAAZATRICOSANE-6-CARBOXYLIC ACID

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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 YMHSXMDKSRYJJD-VUBDRERZSA-N
Smiles NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChI
InChI=1S/C32H65N17O7/c33-13-3-1-8-20(46-25(51)19(45-24(50)18-35)10-5-15-42-30(36)37)26(52)47-21(9-2-4-14-34)27(53)48-22(11-6-16-43-31(38)39)28(54)49-23(29(55)56)12-7-17-44-32(40)41/h19-23H,1-18,33-35H2,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,55,56)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/t19-,20-,21-,22-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H65N17O7
Molecular Weight 799.97
AlogP -8.09
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 34.0
Polar Surface Area 446.55
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 56.0

Cross References

Resources Reference
ChEMBL CHEMBL2296609
PubChem 76334847
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