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

C24H25ClN6O5 — CID 118945527

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

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 118945527) has the molecular formula C24H25ClN6O5 and a molecular weight of 512.95 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• PubChem CID: 118945527
• Molecular Formula: C24H25ClN6O5
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.16
• IUPAC Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• SMILES: C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)ncn3CCO)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C24H25ClN6O5/c1-14(21(33)34)15(2)31-23(35)28-22(30(24(31)36)12-16-3-5-17(25)6-4-16)27-18-7-8-20-19(11-18)26-13-29(20)9-10-32/h3-8,11,13-15,32H,9-10,12H2,1-2H3,(H,33,34)(H,27,28,35)/t14-,15+/m1/s1
• InChIKey: PVEVYPKHVDXGAZ-CABCVRRESA-N
• XLogP: 2.47
• TPSA: 144.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 118945527) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)ncn3CCO)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The InChIKey is PVEVYPKHVDXGAZ-CABCVRRESA-N. The full InChI is InChI=1S/C24H25ClN6O5/c1-14(21(33)34)15(2)31-23(35)28-22(30(24(31)36)12-16-3-5-17(25)6-4-16)27-18-7-8-20-19(11-18)26-13-29(20)9-10-32/h3-8,11,13-15,32H,9-10,12H2,1-2H3,(H,33,34)(H,27,28,35)/t14-,15+/m1/s1.

What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 512.95 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-hydroxyethyl)benzimidazol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 118945527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).