Z-Ala-Arg-Arg-7-Amino-4-Methylcoumarin|Z-Ala-Arg-Arg-AMC|benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl...

General Information

Structure

Molecular Formula

C₃₃H₄₄N₁₀O₇

Molecular Mass

692.76526

Exact Mass

692.3394438

Charge

InChI

InChI=1S/C33H44N10O7/c1-19-16-27(44)50-26-17-22(12-13-23(19)26)41-29(46)24(10-6-14-38-31(34)35)43-30(47)25(11-7-15-39-32(36)37)42-28(45)20(2)40-33(48)49-18-21-8-4-3-5-9-21/h3-5,8-9,12-13,16-17,20,24-25H,6-7,10-11,14-15,18H2,1-2H3,(H,40,48)(H,41,46)(H,42,45)(H,43,47)(H4,34,35,38)(H4,36,37,39)/t20-,24-,25-/m0/s1

InChIKey

RACPARIFVUIBCA-OPXMRZJTSA-N

Canonic Smiles

NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C

Isomeric Smiles

C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C

Calculated Properties

JChem

Acid pKa

12.224881

H Acceptors

H Donor

LogD (pH = 5.5)

-4.59662

LogD (pH = 7.4)

-4.588308

Log P

-0.33142036

Molar Refractivity

205.6736

Polarizability

70.07218

Polar Surface Area

275.73

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Z-Ala-Arg-Arg-7-Amino-4-MethylcoumarinZ-Ala-Arg-Arg-AMCZ-ARR-AMC

IUPAC Traditional name

benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}ethyl]carbamate

IUPAC name

benzyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}ethyl]carbamate

Names and Identifiers

Registration numbers

PubChem SID

162105697

PubChem CID

25108603

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information