Ac-Val-Glu-Ile-Asp-7-Amino-4-Methylcoumarin|(4S)-4-{[(1S,2S)-1-{[(1S)-2-carboxy-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylbutanam...

General Information

Structure

Molecular Formula

C₃₂H₄₃N₅O₁₁

Molecular Mass

673.71072

Exact Mass

673.29590722

Charge

InChI

InChI=1S/C32H43N5O11/c1-7-16(4)28(37-29(44)21(10-11-24(39)40)35-31(46)27(15(2)3)33-18(6)38)32(47)36-22(14-25(41)42)30(45)34-19-8-9-20-17(5)12-26(43)48-23(20)13-19/h8-9,12-13,15-16,21-22,27-28H,7,10-11,14H2,1-6H3,(H,33,38)(H,34,45)(H,35,46)(H,36,47)(H,37,44)(H,39,40)(H,41,42)/t16-,21-,22-,27-,28-/m0/s1

InChIKey

QMXIJZDGCJEANV-LFZGUJIPSA-N

Canonic Smiles

CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CCC(=O)O)C

Isomeric Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C

Calculated Properties

JChem

Acid pKa

3.6956303

H Acceptors

H Donor

LogD (pH = 5.5)

-2.5797598

LogD (pH = 7.4)

-5.881957

Log P

0.3989851

Molar Refractivity

169.3012

Polarizability

65.37238

Polar Surface Area

246.4

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Ac-Val-Glu-Ile-Asp-7-Amino-4-MethylcoumarinAc-VEID-AMCAc-Val-Glu-Ile-Asp-AMC

IUPAC Traditional name

(4S)-4-{[(1S,2S)-1-{[(1S)-2-carboxy-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylbutanamido]butanoic acid

IUPAC name

(4S)-4-{[(1S,2S)-1-{[(1S)-2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylbutanamido]butanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162105458

PubChem CID

25108630

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information