tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate

C30H33F4N3O4 — CID 42605871

IUPACtert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33F4N3O4/c1-16(2)12-24(29(40)41-30(3,4)5)36-11-10-17-13-22(33)26(23(34)14-17)37-25(38)9-8-20(28(37)35)27(39)19-7-6-18(31)15-21(19)32/h6-9,13-16,24,36H,10-12,35H2,1-5H3/t24-/m1/s1
InChIKeyMTAHUNFDJBLUTC-XMMPIXPASA-N
MW575.60 g/mol
LogP5.10
Rot. Bonds10

About tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate

tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate (PubChem CID 42605871) has the molecular formula C30H33F4N3O4 and a molecular weight of 575.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate
PubChem CID42605871
Molecular FormulaC30H33F4N3O4
Molecular Weight575.60 g/mol
Exact Mass575.24
IUPAC Nametert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33F4N3O4/c1-16(2)12-24(29(40)41-30(3,4)5)36-11-10-17-13-22(33)26(23(34)14-17)37-25(38)9-8-20(28(37)35)27(39)19-7-6-18(31)15-21(19)32/h6-9,13-16,24,36H,10-12,35H2,1-5H3/t24-/m1/s1
InChIKeyMTAHUNFDJBLUTC-XMMPIXPASA-N
XLogP5.10
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate
CID 58138996
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
6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one
CID 89322928
2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid
CID 66922904
2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
CID 68927832
cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate
CID 71159889
3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]propyl acetate
CID 143854875
cyclopentyl (2S)-2-[2-[4-[2-amino-3-(4-chlorobenzoyl)-6-oxo-1-pyridinyl]phenyl]ethylamino]-4-methylpentanoate
CID 24798443
[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate
CID 122603410
cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67445477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate (CID 42605871) is tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate is CC(C)C[C@@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate?
The InChIKey is MTAHUNFDJBLUTC-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33F4N3O4/c1-16(2)12-24(29(40)41-30(3,4)5)36-11-10-17-13-22(33)26(23(34)14-17)37-25(38)9-8-20(28(37)35)27(39)19-7-6-18(31)15-21(19)32/h6-9,13-16,24,36H,10-12,35H2,1-5H3/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate?
tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate has a molecular weight of 575.60 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate is sourced from PubChem (CID 42605871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).