2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate

C49H64F3N7O9S — CID 144570615

About 2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate (PubChem CID 144570615) has the molecular formula C49H64F3N7O9S and a molecular weight of 984.15 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-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'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate
• PubChem CID: 144570615
• Molecular Formula: C49H64F3N7O9S
• Molecular Weight: 984.15 g/mol
• Exact Mass: 983.44
• IUPAC Name: 2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate
• SMILES: CCCCC/C=C\N1C#C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C(F)(F)F)nc4ccc(OCC5CCN(CC6CC6)CC5)cc34)O2)CN1C(=O)CNC(=O)OCC(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C49H64F3N7O9S/c1-5-6-7-8-9-21-58-24-20-48(58,44(62)56-69(64,65)46(4)18-19-46)55-43(61)39-26-47(31-59(39)40(60)27-53-45(63)67-29-32(2)3)17-14-36-37-25-35(12-13-38(37)54-42(41(36)68-47)49(50,51)52)66-30-34-15-22-57(23-16-34)28-33-10-11-33/h9,12-13,21,25,32-34,39H,5-8,10-11,14-19,22-23,26-31H2,1-4H3,(H,53,63)(H,55,61)(H,56,62)/b21-9-/t39-,47+,48+/m0/s1
• InChIKey: NWSZIZRVWRKVPK-IOSGZYQYSA-N
• XLogP: 5.98
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.15
LogP ≤ 5	5.98
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-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'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate (CID 144570615) is 2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-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'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-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'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate is CCCCC/C=C\N1C#C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C(F)(F)F)nc4ccc(OCC5CCN(CC6CC6)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'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate?

The InChIKey is NWSZIZRVWRKVPK-IOSGZYQYSA-N. The full InChI is InChI=1S/C49H64F3N7O9S/c1-5-6-7-8-9-21-58-24-20-48(58,44(62)56-69(64,65)46(4)18-19-46)55-43(61)39-26-47(31-59(39)40(60)27-53-45(63)67-29-32(2)3)17-14-36-37-25-35(12-13-38(37)54-42(41(36)68-47)49(50,51)52)66-30-34-15-22-57(23-16-34)28-33-10-11-33/h9,12-13,21,25,32-34,39H,5-8,10-11,14-19,22-23,26-31H2,1-4H3,(H,53,63)(H,55,61)(H,56,62)/b21-9-/t39-,47+,48+/m0/s1.

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

2-methylpropyl N-[2-[(2'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate has a molecular weight of 984.15 g/mol, XLogP of 5.98, 19 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'S,3R)-9-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-2'-[[(2R)-1-[(Z)-hept-1-enyl]-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]-1-azacyclobut-3-yn-2-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 144570615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).