[(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate

C27H32FN5O8 — CID 89393439

About [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 89393439) has the molecular formula C27H32FN5O8 and a molecular weight of 573.58 g/mol. Its IUPAC name is [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 89393439
• Molecular Formula: C27H32FN5O8
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.22
• IUPAC Name: [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: COc1cc(CNC(=O)c2cc(C3=NO[C@H](C4OCC(CNC(=O)[C@H](C)OC(C)=O)CO4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C27H32FN5O8/c1-14(40-16(3)34)25(35)29-11-18-12-38-27(39-13-18)24-9-21(33-41-24)20-8-22(32-15(2)31-20)26(36)30-10-17-5-6-19(28)23(7-17)37-4/h5-8,14,18,24,27H,9-13H2,1-4H3,(H,29,35)(H,30,36)/t14-,18?,24-,27?/m0/s1
• InChIKey: ADMBSBBJLYXPRW-FPLKBRINSA-N
• XLogP: 1.41
• TPSA: 159.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate (CID 89393439) is [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate is COc1cc(CNC(=O)c2cc(C3=NO[C@H](C4OCC(CNC(=O)[C@H](C)OC(C)=O)CO4)C3)nc(C)n2)ccc1F.

What is the InChIKey of [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is ADMBSBBJLYXPRW-FPLKBRINSA-N. The full InChI is InChI=1S/C27H32FN5O8/c1-14(40-16(3)34)25(35)29-11-18-12-38-27(39-13-18)24-9-21(33-41-24)20-8-22(32-15(2)31-20)26(36)30-10-17-5-6-19(28)23(7-17)37-4/h5-8,14,18,24,27H,9-13H2,1-4H3,(H,29,35)(H,30,36)/t14-,18?,24-,27?/m0/s1.

What are the key properties of [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 573.58 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,3-dioxan-5-yl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 89393439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).