methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate

C28H25ClN4O5 — CID 130278208

About methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate

methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate (PubChem CID 130278208) has the molecular formula C28H25ClN4O5 and a molecular weight of 532.98 g/mol. Its IUPAC name is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate
• PubChem CID: 130278208
• Molecular Formula: C28H25ClN4O5
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.15
• IUPAC Name: methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate
• SMILES: COC(=O)[C@H](C)[C@H](C)n1c(=O)nc(Nc2ccc3oc4ccccc4c3c2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C28H25ClN4O5/c1-16(25(34)37-3)17(2)33-27(35)31-26(32(28(33)36)15-18-8-10-19(29)11-9-18)30-20-12-13-24-22(14-20)21-6-4-5-7-23(21)38-24/h4-14,16-17H,15H2,1-3H3,(H,30,31,35)/t16-,17+/m1/s1
• InChIKey: LRKFTAYZSONRKI-SJORKVTESA-N
• XLogP: 5.12
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate?

The IUPAC name of 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) is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate.

What is the SMILES notation for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate?

The canonical SMILES for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate is COC(=O)[C@H](C)[C@H](C)n1c(=O)nc(Nc2ccc3oc4ccccc4c3c2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate?

The InChIKey is LRKFTAYZSONRKI-SJORKVTESA-N. The full InChI is InChI=1S/C28H25ClN4O5/c1-16(25(34)37-3)17(2)33-27(35)31-26(32(28(33)36)15-18-8-10-19(29)11-9-18)30-20-12-13-24-22(14-20)21-6-4-5-7-23(21)38-24/h4-14,16-17H,15H2,1-3H3,(H,30,31,35)/t16-,17+/m1/s1.

What are the key properties of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate?

methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate has a molecular weight of 532.98 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-(dibenzofuran-2-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate is sourced from PubChem (CID 130278208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).