tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate

C44H58F3N5O10S — CID 123420705

About tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 123420705) has the molecular formula C44H58F3N5O10S and a molecular weight of 906.03 g/mol. Its IUPAC name is tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
• PubChem CID: 123420705
• Molecular Formula: C44H58F3N5O10S
• Molecular Weight: 906.03 g/mol
• Exact Mass: 905.39
• IUPAC Name: tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
• SMILES: C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC2(CCc3c(c(C(F)(F)F)nc4ccc(OC)cc34)O2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(COC)CC2)CCC1C=C
• InChI: InChI=1S/C44H58F3N5O10S/c1-8-10-11-12-13-14-32(49-39(56)62-40(3,4)5)37(54)52-25-41(19-18-29-30-23-28(60-7)15-16-31(30)48-35(34(29)61-41)44(45,46)47)24-33(52)36(53)50-43(20-17-27(43)9-2)38(55)51-63(57,58)42(21-22-42)26-59-6/h8-9,15-16,23,27,32-33H,1-2,10-14,17-22,24-26H2,3-7H3,(H,49,56)(H,50,53)(H,51,55)
• InChIKey: VRFBBJUIOJEQHR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.03
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate (CID 123420705) is tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC2(CCc3c(c(C(F)(F)F)nc4ccc(OC)cc34)O2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2(COC)CC2)CCC1C=C.

What is the InChIKey of tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

The InChIKey is VRFBBJUIOJEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F3N5O10S/c1-8-10-11-12-13-14-32(49-39(56)62-40(3,4)5)37(54)52-25-41(19-18-29-30-23-28(60-7)15-16-31(30)48-35(34(29)61-41)44(45,46)47)24-33(52)36(53)50-43(20-17-27(43)9-2)38(55)51-63(57,58)42(21-22-42)26-59-6/h8-9,15-16,23,27,32-33H,1-2,10-14,17-22,24-26H2,3-7H3,(H,49,56)(H,50,53)(H,51,55).

What are the key properties of tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate?

tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 906.03 g/mol, XLogP of 6.03, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2'-[[2-ethenyl-1-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]cyclobutyl]carbamoyl]-9-methoxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 123420705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).