[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid|2-[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2...

General Information

Structure

Molecular Formula

C₂₆H₃₃F₃N₄O₇

Molecular Mass

570.5580296

Exact Mass

570.23013408

Charge

InChI

InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m1/s1

InChIKey

MRTSIBBMOWLRPY-MISYRCLQSA-N

Canonic Smiles

OC(=O)CNC(=O)c1ccc(cc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C

Isomeric Smiles

CC(C)[C@@H](NC(=O)c1ccc(cc1)C(=O)NCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.077238

H Acceptors

H Donor

LogD (pH = 5.5)

-0.30858946

LogD (pH = 7.4)

-1.3815954

Log P

2.0831816

Molar Refractivity

135.5077

Polarizability

51.005905

Polar Surface Area

161.98

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.09

LOG S

-4.96

Solubility (Water)

6.27e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

IUPAC name

2-[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

Synonyms

2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid

Names and Identifiers

Registration numbers

PubChem SID

46508719160966797

PubChem CID

46936760

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available