Ac-Val-Gln-Val-Asp-AFC|(3S)-3-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-acetamido-3-methylbutanamido]butanamido]-3-methylbutanamido]-3-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}propanoic acid|Ac-V...

General Information

Structure

Molecular Formula

C₃₁H₃₉F₃N₆O₁₀

Molecular Mass

712.6707696

Exact Mass

712.26797614

Charge

InChI

InChI=1S/C31H39F3N6O10/c1-13(2)25(36-15(5)41)29(48)38-19(8-9-22(35)42)27(46)40-26(14(3)4)30(49)39-20(12-23(43)44)28(47)37-16-6-7-17-18(31(32,33)34)11-24(45)50-21(17)10-16/h6-7,10-11,13-14,19-20,25-26H,8-9,12H2,1-5H3,(H2,35,42)(H,36,41)(H,37,47)(H,38,48)(H,39,49)(H,40,46)(H,43,44)/t19-,20-,25-,26-/m0/s1

InChIKey

RYVUNXWUXFQDIA-HKDRDPIHSA-N

Canonic Smiles

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

Isomeric Smiles

CC(C)[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](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

3.7849464

H Acceptors

H Donor

LogD (pH = 5.5)

-2.204846

LogD (pH = 7.4)

-3.7573717

Log P

-0.4880991

Molar Refractivity

167.4549

Polarizability

63.67468

Polar Surface Area

252.19

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Ac-Val-Gln-Val-Asp-AFCAc-VQVD-AFCAc-Val-Gln-Val-Asp-7-Amino-4-trifluoromethylcoumarin

IUPAC Traditional name

(3S)-3-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-acetamido-3-methylbutanamido]butanamido]-3-methylbutanamido]-3-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}propanoic acid

IUPAC name

(3S)-3-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-acetamido-3-methylbutanamido]butanamido]-3-methylbutanamido]-3-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}propanoic acid

Names and Identifiers

Registration numbers

PubChem CID

25108585

PubChem SID

162105418

Registration numbers

Properties

Product Information

Certificate of Analysis

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Safety Information