methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H44FNO6S — CID 90380253

IUPACmethyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)CC2CCCCC2)cc(C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H44FNO6S/c1-19-16-26(34-41(36,37)18-22-12-9-8-10-13-22)21(3)28(30(31(35)38-7)40-32(4,5)6)27(19)24-17-25(33)29-23(20(24)2)14-11-15-39-29/h16-17,22,30,34H,8-15,18H2,1-7H3/t30-/m0/s1
InChIKeyOXYFRYPGABFAHT-PMERELPUSA-N
MW589.77 g/mol
LogP7.09
Rot. Bonds8

About methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380253) has the molecular formula C32H44FNO6S and a molecular weight of 589.77 g/mol. Its IUPAC name is methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90380253
Molecular FormulaC32H44FNO6S
Molecular Weight589.77 g/mol
Exact Mass589.29
IUPAC Namemethyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)CC2CCCCC2)cc(C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H44FNO6S/c1-19-16-26(34-41(36,37)18-22-12-9-8-10-13-22)21(3)28(30(31(35)38-7)40-32(4,5)6)27(19)24-17-25(33)29-23(20(24)2)14-11-15-39-29/h16-17,22,30,34H,8-15,18H2,1-7H3/t30-/m0/s1
InChIKeyOXYFRYPGABFAHT-PMERELPUSA-N
XLogP7.09
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380253) is methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)CC2CCCCC2)cc(C)c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is OXYFRYPGABFAHT-PMERELPUSA-N. The full InChI is InChI=1S/C32H44FNO6S/c1-19-16-26(34-41(36,37)18-22-12-9-8-10-13-22)21(3)28(30(31(35)38-7)40-32(4,5)6)27(19)24-17-25(33)29-23(20(24)2)14-11-15-39-29/h16-17,22,30,34H,8-15,18H2,1-7H3/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 589.77 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).