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

C48H65F3N6O9S — CID 146949737

IUPAC2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate
SMILESCCCCC/C=C\[C@@H]1C=C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C(F)(F)F)nc4ccc(OCC5CCN(CC)CC5)cc34)O2)CN1C(=O)CNC(=O)OCC(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C48H65F3N6O9S/c1-6-8-9-10-11-12-33-15-20-47(33,43(60)55-67(62,63)45(5)21-22-45)54-42(59)38-26-46(30-57(38)39(58)27-52-44(61)65-28-31(3)4)19-16-35-36-25-34(64-29-32-17-23-56(7-2)24-18-32)13-14-37(36)53-41(40(35)66-46)48(49,50)51/h11-15,20,25,31-33,38H,6-10,16-19,21-24,26-30H2,1-5H3,(H,52,61)(H,54,59)(H,55,60)/b12-11-/t33-,38+,46-,47-/m1/s1
InChIKeyAIMOAMSOHZLOPU-FZOXLBRDSA-N
MW959.14 g/mol
LogP6.59
Rot. Bonds18

About 2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-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-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate (PubChem CID 146949737) has the molecular formula C48H65F3N6O9S and a molecular weight of 959.14 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate
PubChem CID146949737
Molecular FormulaC48H65F3N6O9S
Molecular Weight959.14 g/mol
Exact Mass958.45
IUPAC Name2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate
SMILESCCCCC/C=C\[C@@H]1C=C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C(F)(F)F)nc4ccc(OCC5CCN(CC)CC5)cc34)O2)CN1C(=O)CNC(=O)OCC(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C48H65F3N6O9S/c1-6-8-9-10-11-12-33-15-20-47(33,43(60)55-67(62,63)45(5)21-22-45)54-42(59)38-26-46(30-57(38)39(58)27-52-44(61)65-28-31(3)4)19-16-35-36-25-34(64-29-32-17-23-56(7-2)24-18-32)13-14-37(36)53-41(40(35)66-46)48(49,50)51/h11-15,20,25,31-33,38H,6-10,16-19,21-24,26-30H2,1-5H3,(H,52,61)(H,54,59)(H,55,60)/b12-11-/t33-,38+,46-,47-/m1/s1
InChIKeyAIMOAMSOHZLOPU-FZOXLBRDSA-N
XLogP6.59
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.14
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-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-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate (CID 146949737) is 2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-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-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-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-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate is CCCCC/C=C\[C@@H]1C=C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C(F)(F)F)nc4ccc(OCC5CCN(CC)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-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-yl]carbamoyl]-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate?
The InChIKey is AIMOAMSOHZLOPU-FZOXLBRDSA-N. The full InChI is InChI=1S/C48H65F3N6O9S/c1-6-8-9-10-11-12-33-15-20-47(33,43(60)55-67(62,63)45(5)21-22-45)54-42(59)38-26-46(30-57(38)39(58)27-52-44(61)65-28-31(3)4)19-16-35-36-25-34(64-29-32-17-23-56(7-2)24-18-32)13-14-37(36)53-41(40(35)66-46)48(49,50)51/h11-15,20,25,31-33,38H,6-10,16-19,21-24,26-30H2,1-5H3,(H,52,61)(H,54,59)(H,55,60)/b12-11-/t33-,38+,46-,47-/m1/s1.
What are the key properties of 2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-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-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-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 959.14 g/mol, XLogP of 6.59, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(2'S,3R)-9-[(1-ethylpiperidin-4-yl)methoxy]-2'-[[(1R,4R)-4-[(Z)-hept-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobut-2-en-1-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 146949737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).