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

C26H31N5O5 — CID 130278561

IUPAC(2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OC4CCCCC4)nc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H31N5O5/c1-17-8-10-19(11-9-17)16-30-24(29-25(34)31(26(30)35)15-18(2)23(32)33)28-20-12-13-22(27-14-20)36-21-6-4-3-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,32,33)(H,28,29,34)/t18-/m0/s1
InChIKeySAYWJYGTVRUANV-SFHVURJKSA-N
MW493.56 g/mol
LogP3.33
Rot. Bonds9

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

(2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 130278561) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID130278561
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name(2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OC4CCCCC4)nc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H31N5O5/c1-17-8-10-19(11-9-17)16-30-24(29-25(34)31(26(30)35)15-18(2)23(32)33)28-20-12-13-22(27-14-20)36-21-6-4-3-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,32,33)(H,28,29,34)/t18-/m0/s1
InChIKeySAYWJYGTVRUANV-SFHVURJKSA-N
XLogP3.33
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-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-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (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) is (2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-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-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is Cc1ccc(Cn2c(Nc3ccc(OC4CCCCC4)nc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1.
What is the InChIKey of (2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is SAYWJYGTVRUANV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-17-8-10-19(11-9-17)16-30-24(29-25(34)31(26(30)35)15-18(2)23(32)33)28-20-12-13-22(27-14-20)36-21-6-4-3-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,32,33)(H,28,29,34)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 493.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130278561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).