(2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C28H29N5O5 — CID 121295459

IUPAC(2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCCc1ccc(Oc2ccc(Nc3nc(=O)n(C[C@H](C)C(=O)O)c(=O)n3Cc3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C28H29N5O5/c1-4-20-9-14-24(29-15-20)38-23-12-10-22(11-13-23)30-26-31-27(36)33(16-19(3)25(34)35)28(37)32(26)17-21-7-5-18(2)6-8-21/h5-15,19H,4,16-17H2,1-3H3,(H,34,35)(H,30,31,36)/t19-/m0/s1
InChIKeyUQTIXMPJTGXJRG-IBGZPJMESA-N
MW515.57 g/mol
LogP3.98
Rot. Bonds10

About (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295459) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID121295459
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name(2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCCc1ccc(Oc2ccc(Nc3nc(=O)n(C[C@H](C)C(=O)O)c(=O)n3Cc3ccc(C)cc3)cc2)nc1
InChIInChI=1S/C28H29N5O5/c1-4-20-9-14-24(29-15-20)38-23-12-10-22(11-13-23)30-26-31-27(36)33(16-19(3)25(34)35)28(37)32(26)17-21-7-5-18(2)6-8-21/h5-15,19H,4,16-17H2,1-3H3,(H,34,35)(H,30,31,36)/t19-/m0/s1
InChIKeyUQTIXMPJTGXJRG-IBGZPJMESA-N
XLogP3.98
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295459) is (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is CCc1ccc(Oc2ccc(Nc3nc(=O)n(C[C@H](C)C(=O)O)c(=O)n3Cc3ccc(C)cc3)cc2)nc1.
What is the InChIKey of (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is UQTIXMPJTGXJRG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N5O5/c1-4-20-9-14-24(29-15-20)38-23-12-10-22(11-13-23)30-26-31-27(36)33(16-19(3)25(34)35)28(37)32(26)17-21-7-5-18(2)6-8-21/h5-15,19H,4,16-17H2,1-3H3,(H,34,35)(H,30,31,36)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 515.57 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).