OXIMINOARYLSULFONAMIDE|(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(1E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimid...

General Information

Structure

Molecular Formula

C₃₄H₄₆N₆O₆S₂

Molecular Mass

698.89564

Exact Mass

698.29202522

Charge

InChI

InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1

InChIKey

PJLSJXTZOMOVBI-KKWNBLJUSA-N

Canonic Smiles

O/N=C/c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(C1=O)Cc1csc(n1)C)C(C)C)O)CC(C)C

Isomeric Smiles

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1ccc(cc1)/C=N/O

Calculated Properties

JChem

Acid pKa

7.052255

H Acceptors

H Donor

LogD (pH = 5.5)

3.5490794

LogD (pH = 7.4)

3.0572777

Log P

3.5620797

Molar Refractivity

185.9834

Polarizability

72.3847

Polar Surface Area

155.74

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.17

LOG S

-4.87

Solubility (Water)

9.41e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

OXIMINOARYLSULFONAMIDE

IUPAC name

(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(1E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide

IUPAC Traditional name

(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(1E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide

Names and Identifiers

Registration numbers

PubChem SID

16096772946506131

PubChem CID

9600417

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available