methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate

C27H32N4O4 — CID 118945214

IUPACmethyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(CCC3CC3)cc2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H32N4O4/c1-18-4-6-22(7-5-18)17-30-25(28-23-14-12-21(13-15-23)11-10-20-8-9-20)29-26(33)31(27(30)34)16-19(2)24(32)35-3/h4-7,12-15,19-20H,8-11,16-17H2,1-3H3,(H,28,29,33)/t19-/m0/s1
InChIKeyHEJMXTJEHUENHG-IBGZPJMESA-N
MW476.58 g/mol
LogP3.66
Rot. Bonds10

About methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate

methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate (PubChem CID 118945214) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
PubChem CID118945214
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Namemethyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(CCC3CC3)cc2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H32N4O4/c1-18-4-6-22(7-5-18)17-30-25(28-23-14-12-21(13-15-23)11-10-20-8-9-20)29-26(33)31(27(30)34)16-19(2)24(32)35-3/h4-7,12-15,19-20H,8-11,16-17H2,1-3H3,(H,28,29,33)/t19-/m0/s1
InChIKeyHEJMXTJEHUENHG-IBGZPJMESA-N
XLogP3.66
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The IUPAC name of 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) is methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate is COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(CCC3CC3)cc2)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The InChIKey is HEJMXTJEHUENHG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18-4-6-22(7-5-18)17-30-25(28-23-14-12-21(13-15-23)11-10-20-8-9-20)29-26(33)31(27(30)34)16-19(2)24(32)35-3/h4-7,12-15,19-20H,8-11,16-17H2,1-3H3,(H,28,29,33)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate has a molecular weight of 476.58 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 118945214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).