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

C24H23ClN4O5 — CID 161147395

IUPAC(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-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)CC(=O)C3)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H23ClN4O5/c1-13(21(31)32)14(2)29-23(33)27-22(26-19-8-5-16-10-20(30)11-17(16)9-19)28(24(29)34)12-15-3-6-18(25)7-4-15/h3-9,13-14H,10-12H2,1-2H3,(H,31,32)(H,26,27,33)/t13-,14+/m1/s1
InChIKeyUOFUEZCYVRKFRA-KGLIPLIRSA-N
MW482.92 g/mol
LogP2.80
Rot. Bonds7

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

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 161147395) has the molecular formula C24H23ClN4O5 and a molecular weight of 482.92 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-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-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID161147395
Molecular FormulaC24H23ClN4O5
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-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)CC(=O)C3)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H23ClN4O5/c1-13(21(31)32)14(2)29-23(33)27-22(26-19-8-5-16-10-20(30)11-17(16)9-19)28(24(29)34)12-15-3-6-18(25)7-4-15/h3-9,13-14H,10-12H2,1-2H3,(H,31,32)(H,26,27,33)/t13-,14+/m1/s1
InChIKeyUOFUEZCYVRKFRA-KGLIPLIRSA-N
XLogP2.80
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 159625124
(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
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 130278364
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 118945610
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 130278202
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 71610429
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 121295605
(2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 130278545
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate
CID 130278208
1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578869
methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578816
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxybutanoic acid
CID 118945309

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-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-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 161147395) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-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-1,3-dihydroinden-5-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-1,3-dihydroinden-5-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)CC(=O)C3)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is UOFUEZCYVRKFRA-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H23ClN4O5/c1-13(21(31)32)14(2)29-23(33)27-22(26-19-8-5-16-10-20(30)11-17(16)9-19)28(24(29)34)12-15-3-6-18(25)7-4-15/h3-9,13-14H,10-12H2,1-2H3,(H,31,32)(H,26,27,33)/t13-,14+/m1/s1.
What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-oxo-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 482.92 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 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-1,3-dihydroinden-5-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 161147395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).