propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C29H37FN6O7 — CID 69328460

About propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 69328460) has the molecular formula C29H37FN6O7 and a molecular weight of 600.65 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 69328460
• Molecular Formula: C29H37FN6O7
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.27
• IUPAC Name: propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1c(OC(=O)[C@@H](N)Cc2ccc(-c3noc(COC(C)C)n3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C29H37FN6O7/c1-16(2)39-14-24-34-25(35-43-24)20-7-6-19(22(30)12-20)13-23(31)28(37)42-27-18(5)26(32-15-33-27)41-21-8-10-36(11-9-21)29(38)40-17(3)4/h6-7,12,15-17,21,23H,8-11,13-14,31H2,1-5H3/t23-/m0/s1
• InChIKey: APBUCSASQPAMCZ-QHCPKHFHSA-N
• XLogP: 3.76
• TPSA: 165.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 69328460) is propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC(=O)[C@@H](N)Cc2ccc(-c3noc(COC(C)C)n3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is APBUCSASQPAMCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37FN6O7/c1-16(2)39-14-24-34-25(35-43-24)20-7-6-19(22(30)12-20)13-23(31)28(37)42-27-18(5)26(32-15-33-27)41-21-8-10-36(11-9-21)29(38)40-17(3)4/h6-7,12,15-17,21,23H,8-11,13-14,31H2,1-5H3/t23-/m0/s1.

What are the key properties of propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 600.65 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 69328460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).