[(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C27H41FN4O5 — CID 143402728

About [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 143402728) has the molecular formula C27H41FN4O5 and a molecular weight of 520.65 g/mol. Its IUPAC name is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 143402728
• Molecular Formula: C27H41FN4O5
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.31
• IUPAC Name: [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCCCCC[C@H](NCOC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O
• InChI: InChI=1S/C27H41FN4O5/c1-5-6-7-8-12-22(30-17-36-27(2,3)4)25(34)32-15-19(13-23(32)24(29)33)37-26(35)31-14-18-10-9-11-21(28)20(18)16-31/h9-11,19,22-23,30H,5-8,12-17H2,1-4H3,(H2,29,33)/t19-,22+,23+/m1/s1
• InChIKey: IGWWGEJFPXTFIJ-OIBXWCBGSA-N
• XLogP: 3.43
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 143402728) is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CCCCCC[C@H](NCOC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O.

What is the InChIKey of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is IGWWGEJFPXTFIJ-OIBXWCBGSA-N. The full InChI is InChI=1S/C27H41FN4O5/c1-5-6-7-8-12-22(30-17-36-27(2,3)4)25(34)32-15-19(13-23(32)24(29)33)37-26(35)31-14-18-10-9-11-21(28)20(18)16-31/h9-11,19,22-23,30H,5-8,12-17H2,1-4H3,(H2,29,33)/t19-,22+,23+/m1/s1.

What are the key properties of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 143402728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).