(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

C26H25ClFN5O5 — CID 134823311

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCc1nc(NC2CC(=O)N(C[C@H](C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)ccc1Oc1ccc(F)cn1
InChIInChI=1S/C26H25ClFN5O5/c1-15(25(35)36)13-33-24(34)11-22(32(26(33)37)14-17-3-5-18(27)6-4-17)31-21-9-8-20(16(2)30-21)38-23-10-7-19(28)12-29-23/h3-10,12,15,22H,11,13-14H2,1-2H3,(H,30,31)(H,35,36)/t15-,22?/m0/s1
InChIKeyYNOXWFBQMXPEHK-UEDXYCIISA-N
MW541.97 g/mol
LogP4.68
Rot. Bonds9

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (PubChem CID 134823311) has the molecular formula C26H25ClFN5O5 and a molecular weight of 541.97 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
PubChem CID134823311
Molecular FormulaC26H25ClFN5O5
Molecular Weight541.97 g/mol
Exact Mass541.15
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCc1nc(NC2CC(=O)N(C[C@H](C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)ccc1Oc1ccc(F)cn1
InChIInChI=1S/C26H25ClFN5O5/c1-15(25(35)36)13-33-24(34)11-22(32(26(33)37)14-17-3-5-18(27)6-4-17)31-21-9-8-20(16(2)30-21)38-23-10-7-19(28)12-29-23/h3-10,12,15,22H,11,13-14H2,1-2H3,(H,30,31)(H,35,36)/t15-,22?/m0/s1
InChIKeyYNOXWFBQMXPEHK-UEDXYCIISA-N
XLogP4.68
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.97
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (CID 134823311) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is Cc1nc(NC2CC(=O)N(C[C@H](C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)ccc1Oc1ccc(F)cn1.
What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The InChIKey is YNOXWFBQMXPEHK-UEDXYCIISA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c1-15(25(35)36)13-33-24(34)11-22(32(26(33)37)14-17-3-5-18(27)6-4-17)31-21-9-8-20(16(2)30-21)38-23-10-7-19(28)12-29-23/h3-10,12,15,22H,11,13-14H2,1-2H3,(H,30,31)(H,35,36)/t15-,22?/m0/s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid has a molecular weight of 541.97 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134823311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).