CAS 149859-17-6|(2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide|Mdl 101,146|(2R)-1-[(2R...

General Information

Structure

Molecular Formula

C₂₉H₃₇F₅N₄O₆

Molecular Mass

632.619296

Exact Mass

632.26332602

Charge

InChI

InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1

InChIKey

XQAMVCHQGHAELT-YPAWHYETSA-N

Canonic Smiles

CC([C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C

Isomeric Smiles

CC(C)[C@@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)C(F)(F)F

Calculated Properties

JChem

Acid pKa

10.318469

H Acceptors

H Donor

LogD (pH = 5.5)

3.3110104

LogD (pH = 7.4)

3.3105526

Log P

3.3110166

Molar Refractivity

148.0623

Polarizability

55.509323

Polar Surface Area

125.12

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.03

LOG S

-4.89

Solubility (Water)

8.09e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

Synonyms

Mdl 101,146

IUPAC Traditional name

(2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

Names and Identifiers

Registration numbers

PubChem SID

16096553846506771

PubChem CID

46936357

CAS Number

149859-17-6

Registration numbers

Properties

No Data Available

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