[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C35H49F2N3O6 — CID 146712783

About [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 146712783) has the molecular formula C35H49F2N3O6 and a molecular weight of 645.79 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 146712783
• Molecular Formula: C35H49F2N3O6
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.36
• IUPAC Name: [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3cc2C(F)(F)CCCCC2CCCC2)CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@@H]1C(C)=O
• InChI: InChI=1S/C35H49F2N3O6/c1-7-25-28(20-40(29(25)21(2)41)32(42)30(34(3,4)5)39-33(43)44)46-31-26(18-23-15-16-24(45-6)19-27(23)38-31)35(36,37)17-11-10-14-22-12-8-9-13-22/h15-16,18-19,22,25,28-30,39H,7-14,17,20H2,1-6H3,(H,43,44)/t25-,28+,29-,30-/m1/s1
• InChIKey: RCGYNPYHSRBZRO-IECRIWKTSA-N
• XLogP: 7.34
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 146712783) is [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3cc2C(F)(F)CCCCC2CCCC2)CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@@H]1C(C)=O.

What is the InChIKey of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is RCGYNPYHSRBZRO-IECRIWKTSA-N. The full InChI is InChI=1S/C35H49F2N3O6/c1-7-25-28(20-40(29(25)21(2)41)32(42)30(34(3,4)5)39-33(43)44)46-31-26(18-23-15-16-24(45-6)19-27(23)38-31)35(36,37)17-11-10-14-22-12-8-9-13-22/h15-16,18-19,22,25,28-30,39H,7-14,17,20H2,1-6H3,(H,43,44)/t25-,28+,29-,30-/m1/s1.

What are the key properties of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 645.79 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146712783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).