2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate

C47H65F3N6O11S2 — CID 123206336

About 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate (PubChem CID 123206336) has the molecular formula C47H65F3N6O11S2 and a molecular weight of 1011.20 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate
• PubChem CID: 123206336
• Molecular Formula: C47H65F3N6O11S2
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.41
• IUPAC Name: 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate
• SMILES: CCCCCC=CC1CCC1(NC(=O)C1CC2(CCc3c(c(C(F)(F)F)nc4ccc(OCC5CCN(S(C)(=O)=O)CC5)cc34)O2)CN1C(=O)CNC(=O)OCC(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C47H65F3N6O11S2/c1-6-7-8-9-10-11-32-14-19-46(32,42(59)54-69(63,64)44(4)20-21-44)53-41(58)37-25-45(29-56(37)38(57)26-51-43(60)66-27-30(2)3)18-15-34-35-24-33(65-28-31-16-22-55(23-17-31)68(5,61)62)12-13-36(35)52-40(39(34)67-45)47(48,49)50/h10-13,24,30-32,37H,6-9,14-23,25-29H2,1-5H3,(H,51,60)(H,53,58)(H,54,59)
• InChIKey: KOGNKFCAIAOYQD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 219.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate (CID 123206336) is 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate is CCCCCC=CC1CCC1(NC(=O)C1CC2(CCc3c(c(C(F)(F)F)nc4ccc(OCC5CCN(S(C)(=O)=O)CC5)cc34)O2)CN1C(=O)CNC(=O)OCC(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate?

The InChIKey is KOGNKFCAIAOYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65F3N6O11S2/c1-6-7-8-9-10-11-32-14-19-46(32,42(59)54-69(63,64)44(4)20-21-44)53-41(58)37-25-45(29-56(37)38(57)26-51-43(60)66-27-30(2)3)18-15-34-35-24-33(65-28-31-16-22-55(23-17-31)68(5,61)62)12-13-36(35)52-40(39(34)67-45)47(48,49)50/h10-13,24,30-32,37H,6-9,14-23,25-29H2,1-5H3,(H,51,60)(H,53,58)(H,54,59).

What are the key properties of 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate has a molecular weight of 1011.20 g/mol, XLogP of 5.75, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[2-[2'-[[2-hept-1-enyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-[(1-methylsulfonylpiperidin-4-yl)methoxy]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123206336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).