(S)-2-((S)-3-(1H-INDOL-3-YL)-2-(4-METHYLPHENYLSULFONAMIDO)PROPANAMIDO)-6-AMINO-N-((4S,7S,10S,13S,16S,19S,22S,25S,28S)-10,19,22-TRIS(4-AMINOBUTYL)-25-BENZYL-16-SEC-BUTYL-4-CARBAMOYL-13-ISOBUTYL-7-ISOPROPYL-2,30-DIMETHYL-6,9,12,15,18,21,24,27-OCTAOXO-5,8,11,14,17,20,23,26-OCTAAZAHENTRIACONTAN-28-YL)HEXANAMIDE

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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 VUAAQDAZXMDMSS-KDBSVTHLSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c4ccc(C)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C80H129N17O13S/c1-12-53(11)69(80(108)94-65(44-50(6)7)75(103)89-61(32-20-24-40-83)73(101)95-68(51(8)9)79(107)91-63(70(85)98)42-48(2)3)96-74(102)62(33-21-25-41-84)87-71(99)59(30-18-22-38-81)88-77(105)66(45-54-26-14-13-15-27-54)93-76(104)64(43-49(4)5)92-72(100)60(31-19-23-39-82)90-78(106)67(46-55-47-86-58-29-17-16-28-57(55)58)97-111(109,110)56-36-34-52(10)35-37-56/h13-17,26-29,34-37,47-51,53,59-69,86,97H,12,18-25,30-33,38-46,81-84H2,1-11H3,(H2,85,98)(H,87,99)(H,88,105)(H,89,103)(H,90,106)(H,91,107)(H,92,100)(H,93,104)(H,94,108)(H,95,101)(H,96,102)/t53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C80H129N17O13S
Molecular Weight 1569.05

Cross References

Resources Reference
ChEMBL CHEMBL2252934
PubChem 76308308
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