ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate|4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Meth...

General Information

Structure

Molecular Formula

C₃₁H₄₁FN₄O₇

Molecular Mass

600.6782432

Exact Mass

600.29592789

Charge

InChI

InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24-,28-/m0/s1

InChIKey

LMIUALQNZXJHOG-TYFYUWPDSA-N

Canonic Smiles

CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C

Isomeric Smiles

CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1

Calculated Properties

JChem

Acid pKa

12.4963

H Acceptors

H Donor

LogD (pH = 5.5)

2.823013

LogD (pH = 7.4)

2.8230119

Log P

2.823015

Molar Refractivity

156.3048

Polarizability

59.683533

Polar Surface Area

156.7

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.59

LOG S

-4.18

Solubility (Water)

4.00e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

Synonyms

4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester

IUPAC name

ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

Names and Identifiers

Registration numbers

PubChem CID

46936345

PubChem SID

46505563160965512

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available