benzyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate|Z-Pro-Tyr-Phe-Ala-CMK|Z-Pro-Tyr-Phe-A...

General Information

Structure

Molecular Formula

C₃₅H₃₉ClN₄O₇

Molecular Mass

663.15976

Exact Mass

662.25072729

Charge

InChI

InChI=1S/C35H39ClN4O7/c1-23(31(42)21-36)37-32(43)28(19-24-9-4-2-5-10-24)38-33(44)29(20-25-14-16-27(41)17-15-25)39-34(45)30-13-8-18-40(30)35(46)47-22-26-11-6-3-7-12-26/h2-7,9-12,14-17,23,28-30,41H,8,13,18-22H2,1H3,(H,37,43)(H,38,44)(H,39,45)/t23-,28-,29-,30-/m0/s1

InChIKey

LBEYINJHUYTWKI-SUFMYBPMSA-N

Canonic Smiles

ClCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C

Isomeric Smiles

C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)CCl

Calculated Properties

JChem

Acid pKa

9.499808

H Acceptors

H Donor

LogD (pH = 5.5)

4.1230216

LogD (pH = 7.4)

4.119651

Log P

4.123065

Molar Refractivity

175.2818

Polarizability

68.172356

Polar Surface Area

154.14

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

benzyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate

Synonyms

Z-Pro-Tyr-Phe-Ala-CMKZ-Pro-Tyr-Phe-Ala-ChloromethylketoneZ-PYFA-CMK

IUPAC Traditional name

benzyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate

Names and Identifiers

Registration numbers

PubChem CID

25108654

PubChem SID

162105703

Registration numbers

Properties

Product Information

Certificate of Analysis

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