(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,56S,59S)-32-((1H-INDOL-3-YL)METHYL)-59-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-50-(2-AMINO-2-OXOETHYL)-2,11,26-TRIS(4-AMINOBUTYL)-20-BENZYL-17,38-DI-SEC-BUTYL-5,14-BIS(3-GUANIDINOPROPYL)-47,56-BIS(4-HYDROXYBENZYL)-44-((R)-1-HYDROXYETHYL)-8-ISOBUTYL-29-ISOPROPYL-23,35,41,53,53-PENTAMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-NONADECAOXO-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-NONADECAAZADOHEXACONTANE-1,62-DIOIC 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 FZXWZOAVODLPTF-PEENLWQOSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc8ccccc8)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C132H193N31O29/c1-15-72(7)106(160-111(172)76(11)146-126(187)108(77(12)164)162-120(181)99(64-79-47-51-82(165)52-48-79)155-118(179)102(67-103(136)167)157-128(190)132(13,14)163-122(183)100(65-80-49-53-83(166)54-50-80)156-116(177)95(55-56-104(168)169)158-131(191)192-69-89-87-39-22-20-37-85(87)86-38-21-23-40-88(86)89)124(185)145-75(10)110(171)153-101(66-81-68-143-90-41-25-24-36-84(81)90)121(182)159-105(71(5)6)123(184)149-91(42-26-29-57-133)112(173)144-74(9)109(170)152-98(63-78-34-18-17-19-35-78)119(180)161-107(73(8)16-2)125(186)150-94(46-33-61-142-130(139)140)113(174)147-92(43-27-30-58-134)115(176)154-97(62-70(3)4)117(178)148-93(45-32-60-141-129(137)138)114(175)151-96(127(188)189)44-28-31-59-135/h17-25,34-41,47-54,68,70-77,89,91-102,105-108,143,164-166H,15-16,26-33,42-46,55-67,69,133-135H2,1-14H3,(H2,136,167)(H,144,173)(H,145,185)(H,146,187)(H,147,174)(H,148,178)(H,149,184)(H,150,186)(H,151,175)(H,152,170)(H,153,171)(H,154,176)(H,155,179)(H,156,177)(H,157,190)(H,158,191)(H,159,182)(H,160,172)(H,161,180)(H,162,181)(H,163,183)(H,168,169)(H,188,189)(H4,137,138,141)(H4,139,140,142)/t72-,73-,74-,75-,76-,77+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,105-,106-,107-,108-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C132H193N31O29
Molecular Weight 2678.14

Cross References

Resources Reference
ChEMBL CHEMBL2296603
PubChem 76331265
CONTENTS