(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid

C26H31N5O4 — CID 130278222

IUPAC(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(N4CCCCC4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H31N5O4/c1-18-6-8-20(9-7-18)17-30-24(28-25(34)31(26(30)35)16-19(2)23(32)33)27-21-10-12-22(13-11-21)29-14-4-3-5-15-29/h6-13,19H,3-5,14-17H2,1-2H3,(H,32,33)(H,27,28,34)/t19-/m0/s1
InChIKeyOMFCSFNKAPMHHO-IBGZPJMESA-N
MW477.57 g/mol
LogP3.22
Rot. Bonds8

About (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid

(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 130278222) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
PubChem CID130278222
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(N4CCCCC4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H31N5O4/c1-18-6-8-20(9-7-18)17-30-24(28-25(34)31(26(30)35)16-19(2)23(32)33)27-21-10-12-22(13-11-21)29-14-4-3-5-15-29/h6-13,19H,3-5,14-17H2,1-2H3,(H,32,33)(H,27,28,34)/t19-/m0/s1
InChIKeyOMFCSFNKAPMHHO-IBGZPJMESA-N
XLogP3.22
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278497
(2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278561
(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278225
methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 118945214
(2S)-3-[3-[(4-fluorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278458
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295489
(2S)-5-[4-(3-fluoro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methyl-4-oxopentanoic acid
CID 58578450
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
(2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295546
methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
CID 162544397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid (CID 130278222) is (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid is Cc1ccc(Cn2c(Nc3ccc(N4CCCCC4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1.
What is the InChIKey of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is OMFCSFNKAPMHHO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N5O4/c1-18-6-8-20(9-7-18)17-30-24(28-25(34)31(26(30)35)16-19(2)23(32)33)27-21-10-12-22(13-11-21)29-14-4-3-5-15-29/h6-13,19H,3-5,14-17H2,1-2H3,(H,32,33)(H,27,28,34)/t19-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid?
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 477.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 130278222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).