methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate

C35H36F2N4O6 — CID 159909638

About methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 159909638) has the molecular formula C35H36F2N4O6 and a molecular weight of 646.69 g/mol. Its IUPAC name is methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 159909638
• Molecular Formula: C35H36F2N4O6
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.26
• IUPAC Name: methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1
• InChI: InChI=1S/C35H36F2N4O6/c1-21-4-7-29(36)23(12-21)14-25(42)13-22-5-6-27(17-30(22)37)47-28-8-10-38-32(18-28)31-15-24(19-40-31)34(44)39-9-3-11-41-20-26(43)16-33(41)35(45)46-2/h4-8,10,12,15,17-19,26,33,40,43H,3,9,11,13-14,16,20H2,1-2H3,(H,39,44)/t26-,33+/m1/s1
• InChIKey: NXABERJIMROQOF-NYFMKLKXSA-N
• XLogP: 4.54
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
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 (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 159909638) is methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1.

What is the InChIKey of methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is NXABERJIMROQOF-NYFMKLKXSA-N. The full InChI is InChI=1S/C35H36F2N4O6/c1-21-4-7-29(36)23(12-21)14-25(42)13-22-5-6-27(17-30(22)37)47-28-8-10-38-32(18-28)31-15-24(19-40-31)34(44)39-9-3-11-41-20-26(43)16-33(41)35(45)46-2/h4-8,10,12,15,17-19,26,33,40,43H,3,9,11,13-14,16,20H2,1-2H3,(H,39,44)/t26-,33+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 646.69 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[3-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 159909638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).