2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride|D-Val-Leu-Arg-AFC|KALLIKREIN SUBSTRATE DIHYDROC...

General Information

Structure

Molecular Formula

C₂₇H₄₀Cl₂F₃N₇O₅

Molecular Mass

670.5516096

Exact Mass

669.24200744

Charge

InChI

InChI=1S/C27H38F3N7O5.2ClH/c1-13(2)10-19(37-25(41)22(31)14(3)4)24(40)36-18(6-5-9-34-26(32)33)23(39)35-15-7-8-16-17(27(28,29)30)12-21(38)42-20(16)11-15;;/h7-8,11-14,18-19,22H,5-6,9-10,31H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34);2*1H

InChIKey

MAGNEQJVXUETQU-UHFFFAOYSA-N

Canonic Smiles

CC(CC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CCCNC(=N)N)NC(=O)C(C(C)C)N)C.Cl.Cl

Isomeric Smiles

Cl.Cl.CC(C)CC(NC(=O)C(N)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F

Calculated Properties

JChem

Acid pKa

12.055635

H Acceptors

H Donor

LogD (pH = 5.5)

-3.471941

LogD (pH = 7.4)

-1.7946361

Log P

1.01098

Molar Refractivity

160.1695

Polarizability

56.366512

Polar Surface Area

201.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride

Synonyms

D-Val-Leu-Arg-AFCKALLIKREIN SUBSTRATE DIHYDROCHLORIDE

IUPAC Traditional name

2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride

Names and Identifiers

Registration numbers

PubChem SID

162105362

PubChem CID

44134789

Registration numbers

Properties