Inhibitor Bea322|(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-methyl-1-(methylcarbamoyl)butyl]-N'-[(1R,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide|@inhibitor bea322

General Information

Structure

Molecular Formula

C₃₄H₅₀N₄O₈

Molecular Mass

642.7828

Exact Mass

642.36286458

Charge

InChI

InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22+,25-,26-,27-,28-,29+,30+/m1/s1

InChIKey

GLKONBHDVMFJNJ-SQEISUFWSA-N

Canonic Smiles

CC[C@H]([C@H](C(=O)NC)NC(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)N[C@@H](C(=O)NC)[C@H](CC)C)OCc1ccccc1)O)O)OCc1ccccc1)C

Isomeric Smiles

CC[C@H](C)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@H]([C@H](C)CC)C(=O)NC)C(=O)NC

Calculated Properties

JChem

Acid pKa

11.690398

H Acceptors

H Donor

LogD (pH = 5.5)

2.0702858

LogD (pH = 7.4)

2.070266

Log P

2.070286

Molar Refractivity

172.0918

Polarizability

67.93339

Polar Surface Area

175.32

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.5

LOG S

-4.05

Solubility (Water)

5.70e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Inhibitor Bea322

IUPAC name

(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-methyl-1-(methylcarbamoyl)butyl]-N'-[(1R,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide

IUPAC Traditional name

@inhibitor bea322

Names and Identifiers

Registration numbers

PubChem SID

46506196160966984

PubChem CID

46936825

Registration numbers

Properties

No Data Available

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