ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate

C39H53FN4O5 — CID 170027102

IUPACethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1nc(CCN2CC(OC)C2)c(C)c(C)c1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F
InChIInChI=1S/C39H53FN4O5/c1-11-49-35(45)19-33(31-18-29(17-26(7)37(31)40)36-24(5)15-23(4)16-25(36)6)41-38(46)34(14-22(2)3)44-39(47)28(9)27(8)32(42-44)12-13-43-20-30(21-43)48-10/h15-18,22,30,33-34H,11-14,19-21H2,1-10H3,(H,41,46)/t33-,34-/m0/s1
InChIKeyUIWKDPHDHLASRP-HEVIKAOCSA-N
MW676.87 g/mol
LogP6.17
Rot. Bonds14

About ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate

ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate (PubChem CID 170027102) has the molecular formula C39H53FN4O5 and a molecular weight of 676.87 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
PubChem CID170027102
Molecular FormulaC39H53FN4O5
Molecular Weight676.87 g/mol
Exact Mass676.40
IUPAC Nameethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1nc(CCN2CC(OC)C2)c(C)c(C)c1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F
InChIInChI=1S/C39H53FN4O5/c1-11-49-35(45)19-33(31-18-29(17-26(7)37(31)40)36-24(5)15-23(4)16-25(36)6)41-38(46)34(14-22(2)3)44-39(47)28(9)27(8)32(42-44)12-13-43-20-30(21-43)48-10/h15-18,22,30,33-34H,11-14,19-21H2,1-10H3,(H,41,46)/t33-,34-/m0/s1
InChIKeyUIWKDPHDHLASRP-HEVIKAOCSA-N
XLogP6.17
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate (CID 170027102) is ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1nc(CCN2CC(OC)C2)c(C)c(C)c1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is UIWKDPHDHLASRP-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H53FN4O5/c1-11-49-35(45)19-33(31-18-29(17-26(7)37(31)40)36-24(5)15-23(4)16-25(36)6)41-38(46)34(14-22(2)3)44-39(47)28(9)27(8)32(42-44)12-13-43-20-30(21-43)48-10/h15-18,22,30,33-34H,11-14,19-21H2,1-10H3,(H,41,46)/t33-,34-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 676.87 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 170027102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).