CAS 210345-03-2|Acetyl-Leu-Glu-His-Asp-AFC|CASPASE-9 SUBSTRATE, FLUOROGENIC|Ac-LEHD-AFC|4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-(1H-imidazol-4-yl...

General Information

Structure

Molecular Formula

C₃₃H₃₈F₃N₇O₁₁

Molecular Mass

765.6903296

Exact Mass

765.25813973

Charge

InChI

InChI=1S/C33H38F3N7O11/c1-15(2)8-22(39-16(3)44)31(52)41-21(6-7-26(45)46)29(50)42-23(9-18-13-37-14-38-18)32(53)43-24(12-27(47)48)30(51)40-17-4-5-19-20(33(34,35)36)11-28(49)54-25(19)10-17/h4-5,10-11,13-15,21-24H,6-9,12H2,1-3H3,(H,37,38)(H,39,44)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,45,46)(H,47,48)

InChIKey

HULKIXRFKRCRHD-UHFFFAOYSA-N

Canonic Smiles

CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC(=O)O)Cc1nc[nH]c1)CCC(=O)O)NC(=O)C)C

Isomeric Smiles

CC(C)CC(NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)O)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.3691533

H Acceptors

H Donor

LogD (pH = 5.5)

-3.4506953

LogD (pH = 7.4)

-5.9758086

Log P

-2.1180847

Molar Refractivity

178.3111

Polarizability

67.63715

Polar Surface Area

275.08

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Acetyl-Leu-Glu-His-Asp-AFCCASPASE-9 SUBSTRATE, FLUOROGENICAc-LEHD-AFC

IUPAC name

4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-acetamido-4-methylpentanamido)butanoic acid

IUPAC Traditional name

4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-acetamido-4-methylpentanamido)butanoic acid

Names and Identifiers

Registration numbers

CAS Number

210345-03-2

PubChem SID

162094235

PubChem CID

44134612

Registration numbers

Properties

Product Information

Certificate of Analysis