Ac-Val-Glu-Ile-Asp-7-Amino-4-trifluoromethylcoumarin|(4S)-4-{[(1S,2S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-aceta...

General Information

Structure

Molecular Formula

C₃₂H₄₀F₃N₅O₁₁

Molecular Mass

727.6821096

Exact Mass

727.26764179

Charge

InChI

InChI=1S/C32H40F3N5O11/c1-6-15(4)27(40-28(47)20(9-10-23(42)43)38-30(49)26(14(2)3)36-16(5)41)31(50)39-21(13-24(44)45)29(48)37-17-7-8-18-19(32(33,34)35)12-25(46)51-22(18)11-17/h7-8,11-12,14-15,20-21,26-27H,6,9-10,13H2,1-5H3,(H,36,41)(H,37,48)(H,38,49)(H,39,50)(H,40,47)(H,42,43)(H,44,45)/t15-,20-,21-,26-,27-/m0/s1

InChIKey

RPBOFHGWCDGAEG-OIOUIRQFSA-N

Canonic Smiles

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

Calculated Properties

JChem

Acid pKa

3.67373

H Acceptors

H Donor

LogD (pH = 5.5)

-2.2467408

LogD (pH = 7.4)

-5.533552

Log P

0.7634122

Molar Refractivity

170.2337

Polarizability

64.851204

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-trifluoromethylcoumarinAc-Val-Glu-Ile-Asp-AFCAc-VEID-AFC

IUPAC Traditional name

(4S)-4-{[(1S,2S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-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-{[2-oxo-4-(trifluoromethyl)-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

162105619

PubChem CID

25108571

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information