methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

C32H42FN3O6 — CID 90059941

About methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 90059941) has the molecular formula C32H42FN3O6 and a molecular weight of 583.70 g/mol. Its IUPAC name is methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

• Compound Name: methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
• PubChem CID: 90059941
• Molecular Formula: C32H42FN3O6
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31
• IUPAC Name: methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@]2(CCc3c(c(C)nc4ccc(F)cc34)O2)C[C@H]1C(=O)OC
• InChI: InChI=1S/C32H42FN3O6/c1-7-8-9-10-11-12-25(35-30(39)42-31(3,4)5)28(37)36-19-32(18-26(36)29(38)40-6)16-15-22-23-17-21(33)13-14-24(23)34-20(2)27(22)41-32/h7,13-14,17,25-26H,1,8-12,15-16,18-19H2,2-6H3,(H,35,39)/t25-,26-,32-/m0/s1
• InChIKey: LPGMEFYXFLDTOM-ZDQHWEPJSA-N
• XLogP: 5.55
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The IUPAC name of methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (CID 90059941) is methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.

What is the SMILES notation for methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The canonical SMILES for methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@]2(CCc3c(c(C)nc4ccc(F)cc34)O2)C[C@H]1C(=O)OC.

What is the InChIKey of methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

The InChIKey is LPGMEFYXFLDTOM-ZDQHWEPJSA-N. The full InChI is InChI=1S/C32H42FN3O6/c1-7-8-9-10-11-12-25(35-30(39)42-31(3,4)5)28(37)36-19-32(18-26(36)29(38)40-6)16-15-22-23-17-21(33)13-14-24(23)34-20(2)27(22)41-32/h7,13-14,17,25-26H,1,8-12,15-16,18-19H2,2-6H3,(H,35,39)/t25-,26-,32-/m0/s1.

What are the key properties of methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?

methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 583.70 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 90059941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).