[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid

C25H26F2N3O7P — CID 118332620

About [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid

[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid (PubChem CID 118332620) has the molecular formula C25H26F2N3O7P and a molecular weight of 549.47 g/mol. Its IUPAC name is [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
• PubChem CID: 118332620
• Molecular Formula: C25H26F2N3O7P
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.15
• IUPAC Name: [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
• SMILES: COC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(O)O)ccc12
• InChI: InChI=1S/C25H26F2N3O7P/c1-14-4-3-5-15(23(14)27)10-28-24(32)21-8-16(26)11-30(21)22(31)13-29-12-19(25(33)37-2)18-7-6-17(9-20(18)29)38(34,35)36/h3-7,9,12,16,21H,8,10-11,13H2,1-2H3,(H,28,32)(H2,34,35,36)/t16-,21+/m1/s1
• InChIKey: KZMKINHJTXOAPC-IERDGZPVSA-N
• XLogP: 1.93
• TPSA: 138.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

The IUPAC name of [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid (CID 118332620) is [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid.

What is the SMILES notation for [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

The canonical SMILES for [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid is COC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(O)O)ccc12.

What is the InChIKey of [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

The InChIKey is KZMKINHJTXOAPC-IERDGZPVSA-N. The full InChI is InChI=1S/C25H26F2N3O7P/c1-14-4-3-5-15(23(14)27)10-28-24(32)21-8-16(26)11-30(21)22(31)13-29-12-19(25(33)37-2)18-7-6-17(9-20(18)29)38(34,35)36/h3-7,9,12,16,21H,8,10-11,13H2,1-2H3,(H,28,32)(H2,34,35,36)/t16-,21+/m1/s1.

What are the key properties of [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid has a molecular weight of 549.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid is sourced from PubChem (CID 118332620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).