(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C31H37FN4O4 — CID 139579705

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)C3)ccc2=O)c1
InChIInChI=1S/C31H37FN4O4/c1-19(2)10-27(36-16-22(8-9-28(36)37)15-35-17-25(32)18-35)31(40)34-26(12-29(38)39)23-11-24(14-33-13-23)30-20(3)6-5-7-21(30)4/h5-9,11,13-14,16,19,25-27H,10,12,15,17-18H2,1-4H3,(H,34,40)(H,38,39)/t26-,27?/m0/s1
InChIKeyAFSNYRUSOPJBIF-QBHOUYDASA-N
MW548.66 g/mol
LogP4.60
Rot. Bonds11

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 139579705) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID139579705
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)C3)ccc2=O)c1
InChIInChI=1S/C31H37FN4O4/c1-19(2)10-27(36-16-22(8-9-28(36)37)15-35-17-25(32)18-35)31(40)34-26(12-29(38)39)23-11-24(14-33-13-23)30-20(3)6-5-7-21(30)4/h5-9,11,13-14,16,19,25-27H,10,12,15,17-18H2,1-4H3,(H,34,40)(H,38,39)/t26-,27?/m0/s1
InChIKeyAFSNYRUSOPJBIF-QBHOUYDASA-N
XLogP4.60
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 139579705) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)C3)ccc2=O)c1.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is AFSNYRUSOPJBIF-QBHOUYDASA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-19(2)10-27(36-16-22(8-9-28(36)37)15-35-17-25(32)18-35)31(40)34-26(12-29(38)39)23-11-24(14-33-13-23)30-20(3)6-5-7-21(30)4/h5-9,11,13-14,16,19,25-27H,10,12,15,17-18H2,1-4H3,(H,34,40)(H,38,39)/t26-,27?/m0/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 548.66 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).