methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate

C27H35F2N5O5 — CID 77107752

About methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate

methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate (PubChem CID 77107752) has the molecular formula C27H35F2N5O5 and a molecular weight of 547.60 g/mol. Its IUPAC name is methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate
• PubChem CID: 77107752
• Molecular Formula: C27H35F2N5O5
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.26
• IUPAC Name: methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate
• SMILES: CCc1cnc(N2CCC(CCCOc3cc(F)c(C(=O)N[C@H](CCC(N)=O)C(=O)OC)c(F)c3)CC2)nc1
• InChI: InChI=1S/C27H35F2N5O5/c1-3-17-15-31-27(32-16-17)34-10-8-18(9-11-34)5-4-12-39-19-13-20(28)24(21(29)14-19)25(36)33-22(26(37)38-2)6-7-23(30)35/h13-16,18,22H,3-12H2,1-2H3,(H2,30,35)(H,33,36)/t22-/m1/s1
• InChIKey: YJNOJHDZRCJJPS-JOCHJYFZSA-N
• XLogP: 2.93
• TPSA: 136.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate (CID 77107752) is methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate is CCc1cnc(N2CCC(CCCOc3cc(F)c(C(=O)N[C@H](CCC(N)=O)C(=O)OC)c(F)c3)CC2)nc1.

What is the InChIKey of methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate?

The InChIKey is YJNOJHDZRCJJPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35F2N5O5/c1-3-17-15-31-27(32-16-17)34-10-8-18(9-11-34)5-4-12-39-19-13-20(28)24(21(29)14-19)25(36)33-22(26(37)38-2)6-7-23(30)35/h13-16,18,22H,3-12H2,1-2H3,(H2,30,35)(H,33,36)/t22-/m1/s1.

What are the key properties of methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate?

methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate has a molecular weight of 547.60 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-5-amino-2-[[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 77107752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).