methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

C26H29N5O4 — CID 118945485

IUPACmethyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc3c(c2)C=CC(C)N3)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C26H29N5O4/c1-16-5-8-19(9-6-16)15-30-24(28-21-11-12-22-20(13-21)10-7-18(3)27-22)29-25(33)31(26(30)34)14-17(2)23(32)35-4/h5-13,17-18,27H,14-15H2,1-4H3,(H,28,29,33)/t17-,18?/m0/s1
InChIKeyZNBSDMBLCKVKMX-ZENAZSQFSA-N
MW475.55 g/mol
LogP3.14
Rot. Bonds7

About methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 118945485) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
PubChem CID118945485
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Namemethyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc3c(c2)C=CC(C)N3)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C26H29N5O4/c1-16-5-8-19(9-6-16)15-30-24(28-21-11-12-22-20(13-21)10-7-18(3)27-22)29-25(33)31(26(30)34)14-17(2)23(32)35-4/h5-13,17-18,27H,14-15H2,1-4H3,(H,28,29,33)/t17-,18?/m0/s1
InChIKeyZNBSDMBLCKVKMX-ZENAZSQFSA-N
XLogP3.14
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 118945485) is methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc3c(c2)C=CC(C)N3)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The InChIKey is ZNBSDMBLCKVKMX-ZENAZSQFSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-16-5-8-19(9-6-16)15-30-24(28-21-11-12-22-20(13-21)10-7-18(3)27-22)29-25(33)31(26(30)34)14-17(2)23(32)35-4/h5-13,17-18,27H,14-15H2,1-4H3,(H,28,29,33)/t17-,18?/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 475.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[4-[(2-methyl-1,2-dihydroquinolin-6-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 118945485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).