methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate

C33H44F3N3O8S — CID 143661552

IUPACmethyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc2c(=O)cc(OSC(F)(F)F)[nH]c2cc1OC)C1CCCCC1
InChIInChI=1S/C33H44F3N3O8S/c1-32(2,14-8-12-21-16-22-23(17-26(21)44-3)37-27(18-25(22)40)47-48-33(34,35)36)19-46-31(43)38-28(20-10-6-5-7-11-20)29(41)39-15-9-13-24(39)30(42)45-4/h16-18,20,24,28H,5-15,19H2,1-4H3,(H,37,40)(H,38,43)/t24?,28-/m0/s1
InChIKeyBYKYVZLYUSZXMK-AZKKKJBWSA-N
MW699.79 g/mol
LogP6.27
Rot. Bonds13

About methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate

methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 143661552) has the molecular formula C33H44F3N3O8S and a molecular weight of 699.79 g/mol. Its IUPAC name is methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID143661552
Molecular FormulaC33H44F3N3O8S
Molecular Weight699.79 g/mol
Exact Mass699.28
IUPAC Namemethyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc2c(=O)cc(OSC(F)(F)F)[nH]c2cc1OC)C1CCCCC1
InChIInChI=1S/C33H44F3N3O8S/c1-32(2,14-8-12-21-16-22-23(17-26(21)44-3)37-27(18-25(22)40)47-48-33(34,35)36)19-46-31(43)38-28(20-10-6-5-7-11-20)29(41)39-15-9-13-24(39)30(42)45-4/h16-18,20,24,28H,5-15,19H2,1-4H3,(H,37,40)(H,38,43)/t24?,28-/m0/s1
InChIKeyBYKYVZLYUSZXMK-AZKKKJBWSA-N
XLogP6.27
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.79
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 143661552) is methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc2c(=O)cc(OSC(F)(F)F)[nH]c2cc1OC)C1CCCCC1.
What is the InChIKey of methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is BYKYVZLYUSZXMK-AZKKKJBWSA-N. The full InChI is InChI=1S/C33H44F3N3O8S/c1-32(2,14-8-12-21-16-22-23(17-26(21)44-3)37-27(18-25(22)40)47-48-33(34,35)36)19-46-31(43)38-28(20-10-6-5-7-11-20)29(41)39-15-9-13-24(39)30(42)45-4/h16-18,20,24,28H,5-15,19H2,1-4H3,(H,37,40)(H,38,43)/t24?,28-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate?
methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 699.79 g/mol, XLogP of 6.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143661552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).