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N~2~-[(7S)-7-(acetylamino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-L-isoleucinamide

Catalog ID
STL550676
SMILES CC[C@H]([C@@H](C(=O)Nc1ccc(cc1)Cn1cncn1)Nc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C36H42N6O6 MW 654.77 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H42N6O6/c1-7-21(2)33(36(45)40-25-11-8-23(9-12-25)18-42-20-37-19-38-42)41-29-15-13-26-27(17-30(29)44)28(39-22(3)43)14-10-24-16-31(46-4)34(47-5)35(48-6)32(24)26/h8-9,11-13,15-17,19-21,28,33H,7,10,14,18H2,1-6H3,(H,39,43)(H,40,45)(H,41,44)/t21-,28
InChIKey
PDEYAGUWMWWLHD-VGASRGCDSA-N
Synonyms

(2~(S)3~(R))2(((7~(S))7acetamido123trimethoxy9oxo67dihydro5~(H)benzo(a)heptalen10yl)amino)3methyl~(N)(4(124triazol1ylmethyl)phenyl)pentanamide
(2S3R)N(4((1H124triazol1yl)methyl)phenyl)2(((S)7acetamido123trimethoxy9oxo5679tetrahydrobenzo(a)heptalen10yl)amino)3methylpentanamide
125428561
CC(C@H)((C@@H)(C(=O)Nc1ccc(cc1)Cn1cncn1)Nc1ccc2c(cc1=O)(C@H)(CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)C
InChI=1SC36H42N6O6c1721(2)33(36(45)402511823(91225)18422037193842)412915132627(1730(29)44)28(3922(3)43)1410241631(464)34(475)35(486)32(24)26h891113151719212833H7101418H216H3(H3943)(H4045)(H4144)t2128+33+m1s1
N~2~((7S)7(acetylamino)123trimethoxy9oxo5679tetrahydrobenzo(a)heptalen10yl)N(4(1H124triazol1ylmethyl)phenyl)Lisoleucinamide
ZINC000524729950
ZINC524729950

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Available files

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