(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

C30H33F2N3O6 — CID 158808324

IUPAC(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2COC3)C(=O)O)c(F)c1
InChIInChI=1S/C30H33F2N3O6/c1-6-15(2)33-18-11-22(31)27(23(32)12-18)28(36)34-24(30(38)39)10-17-7-8-19(21-14-41-13-20(17)21)26-25(40-5)9-16(3)35(4)29(26)37/h7-9,11-12,15,24,33H,6,10,13-14H2,1-5H3,(H,34,36)(H,38,39)/t15-,24-/m0/s1
InChIKeyMKPWIXYTBUFQNT-OWJWWREXSA-N
MW569.61 g/mol
LogP4.31
Rot. Bonds10

About (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (PubChem CID 158808324) has the molecular formula C30H33F2N3O6 and a molecular weight of 569.61 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
PubChem CID158808324
Molecular FormulaC30H33F2N3O6
Molecular Weight569.61 g/mol
Exact Mass569.23
IUPAC Name(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2COC3)C(=O)O)c(F)c1
InChIInChI=1S/C30H33F2N3O6/c1-6-15(2)33-18-11-22(31)27(23(32)12-18)28(36)34-24(30(38)39)10-17-7-8-19(21-14-41-13-20(17)21)26-25(40-5)9-16(3)35(4)29(26)37/h7-9,11-12,15,24,33H,6,10,13-14H2,1-5H3,(H,34,36)(H,38,39)/t15-,24-/m0/s1
InChIKeyMKPWIXYTBUFQNT-OWJWWREXSA-N
XLogP4.31
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid 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

methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 162031645
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565594
lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid;3-chloro-4,6-dimethyl-1H-pyridin-2-one;3-chloro-1,4,6-trimethylpyridin-2-one;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoate;hydroxide;hydrate
CID 158632491
lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methane;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
CID 165023841
2,6-difluoro-N-[(2S)-1-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]-3-oxobutan-2-yl]-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzamide
CID 164990024
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565603
(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 153235487
2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[7-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 146565366
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 146615425
lithium;methane;tris(methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)naphthalen-1-yl]propanoate);oxolane;hydroxide
CID 164979924
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoic acid
CID 146567228
2-[[2,6-difluoro-4-(1,1,4-trifluorobutan-2-ylamino)benzoyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid
CID 175564565

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (CID 158808324) is (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3c2COC3)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The InChIKey is MKPWIXYTBUFQNT-OWJWWREXSA-N. The full InChI is InChI=1S/C30H33F2N3O6/c1-6-15(2)33-18-11-22(31)27(23(32)12-18)28(36)34-24(30(38)39)10-17-7-8-19(21-14-41-13-20(17)21)26-25(40-5)9-16(3)35(4)29(26)37/h7-9,11-12,15,24,33H,6,10,13-14H2,1-5H3,(H,34,36)(H,38,39)/t15-,24-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid has a molecular weight of 569.61 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[7-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 158808324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).