(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C24H24ClN5O5 — CID 130279122

IUPAC(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)CCC(=O)N3)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H24ClN5O5/c1-13(21(32)33)14(2)30-23(34)28-22(29(24(30)35)12-15-3-6-17(25)7-4-15)26-18-8-9-19-16(11-18)5-10-20(31)27-19/h3-4,6-9,11,13-14H,5,10,12H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,34)/t13-,14+/m1/s1
InChIKeyHKTKCZVKGBKTPF-KGLIPLIRSA-N
MW497.94 g/mol
LogP3.02
Rot. Bonds7

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 130279122) has the molecular formula C24H24ClN5O5 and a molecular weight of 497.94 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID130279122
Molecular FormulaC24H24ClN5O5
Molecular Weight497.94 g/mol
Exact Mass497.15
IUPAC Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)CCC(=O)N3)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H24ClN5O5/c1-13(21(32)33)14(2)30-23(34)28-22(29(24(30)35)12-15-3-6-17(25)7-4-15)26-18-8-9-19-16(11-18)5-10-20(31)27-19/h3-4,6-9,11,13-14H,5,10,12H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,34)/t13-,14+/m1/s1
InChIKeyHKTKCZVKGBKTPF-KGLIPLIRSA-N
XLogP3.02
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 130279122) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)CCC(=O)N3)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is HKTKCZVKGBKTPF-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H24ClN5O5/c1-13(21(32)33)14(2)30-23(34)28-22(29(24(30)35)12-15-3-6-17(25)7-4-15)26-18-8-9-19-16(11-18)5-10-20(31)27-19/h3-4,6-9,11,13-14H,5,10,12H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,34)/t13-,14+/m1/s1.
What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 497.94 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 130279122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).