(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid

C28H20F5N3O4 — CID 42606686

IUPAC(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(CCN[C@H](C(=O)O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H20F5N3O4/c29-16-3-1-15(2-4-16)24(28(39)40)35-10-9-14-11-21(32)25(22(33)12-14)36-23(37)8-7-19(27(36)34)26(38)18-6-5-17(30)13-20(18)31/h1-8,11-13,24,35H,9-10,34H2,(H,39,40)/t24-/m0/s1
InChIKeyZKXDAQVQCJDFTH-DEOSSOPVSA-N
MW557.48 g/mol
LogP4.30
Rot. Bonds9

About (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid

(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid (PubChem CID 42606686) has the molecular formula C28H20F5N3O4 and a molecular weight of 557.48 g/mol. Its IUPAC name is (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid
PubChem CID42606686
Molecular FormulaC28H20F5N3O4
Molecular Weight557.48 g/mol
Exact Mass557.14
IUPAC Name(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(CCN[C@H](C(=O)O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H20F5N3O4/c29-16-3-1-15(2-4-16)24(28(39)40)35-10-9-14-11-21(32)25(22(33)12-14)36-23(37)8-7-19(27(36)34)26(38)18-6-5-17(30)13-20(18)31/h1-8,11-13,24,35H,9-10,34H2,(H,39,40)/t24-/m0/s1
InChIKeyZKXDAQVQCJDFTH-DEOSSOPVSA-N
XLogP4.30
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid with MolForge

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Related Compounds

2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 74818755
tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate
CID 42605871
2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate
CID 58138996
2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
CID 68927832
(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
CID 24797749
cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate
CID 24798168
2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid
CID 66922904
[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate
CID 122603410
tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate
CID 144733423
4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid
CID 91213123
3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]propyl acetate
CID 143854875
cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate
CID 71159889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid?
The IUPAC name of (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid (CID 42606686) is (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(CCN[C@H](C(=O)O)c2ccc(F)cc2)cc1F.
What is the InChIKey of (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid?
The InChIKey is ZKXDAQVQCJDFTH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H20F5N3O4/c29-16-3-1-15(2-4-16)24(28(39)40)35-10-9-14-11-21(32)25(22(33)12-14)36-23(37)8-7-19(27(36)34)26(38)18-6-5-17(30)13-20(18)31/h1-8,11-13,24,35H,9-10,34H2,(H,39,40)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid?
(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid has a molecular weight of 557.48 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 42606686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).