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Product Overview

Product Code

TRC-B399730

CAS Number

1260251-31-7

Product Format

Neat

Molecular Formula

C42 H56 F2 N8 O6

Molecular Weight

806.94

API Family

Birinapant, Palbociclib

Product Categories

TRC, Chiral Molecules , Enzyme agonists & antagonists, API Reference Standards & Research Materials

Product Type

Bioactive Small Molecule, API

Documentation

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Product Information

Chemical Data

Analyte Name

Birinapant

CAS Number

1260251-31-7

Molecular Formula

C42 H56 F2 N8 O6

Molecular Weight

806.94

Accurate Mass

806.4291

SMILES

CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC

InChI

InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1

IUPAC

(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Birinapant; Palbociclib

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