(R)-2-((R)-2-((R)-2-ACETAMIDO-3-(1H-IMIDAZOL-5-YL)PROPANAMIDO)-5-GUANIDINOPENTANAMIDO)-6-AMINO-N-((R)-6-AMINO-1-((R)-1-((R)-1-((R)-1-AMINO-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YLAMINO)-1-OXO-3-PHENYLPROPAN-2-YLAMINO)-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YLAMINO)-1-OXOHEXAN-2-YL)HEXANAMIDE

/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 SSKFBXFYDPCYDZ-KMPIMISSSA-N
Smiles CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N
InChI
InChI=1S/C57H77N17O8/c1-34(75)68-49(29-38-32-63-33-67-38)56(82)71-45(22-13-25-64-57(61)62)52(78)69-43(20-9-11-23-58)51(77)70-44(21-10-12-24-59)53(79)74-48(28-37-31-66-42-19-8-6-17-40(37)42)55(81)73-47(26-35-14-3-2-4-15-35)54(80)72-46(50(60)76)27-36-30-65-41-18-7-5-16-39(36)41/h2-8,14-19,30-33,43-49,65-66H,9-13,20-29,58-59H2,1H3,(H2,60,76)(H,63,67)(H,68,75)(H,69,78)(H,70,77)(H,71,82)(H,72,80)(H,73,81)(H,74,79)(H4,61,62,64)/t43-,44-,45-,46-,47-,48-,49-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H77N17O8
Molecular Weight 1128.33

Cross References

Resources Reference
ChEMBL CHEMBL2251913
PubChem 76326357
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