methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C24H39N3O5S — CID 154622398

IUPACmethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCc1ccccc1C1CCC(OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OC)CC1
InChIInChI=1S/C24H39N3O5S/c1-6-18-9-7-8-10-21(18)19-11-13-20(14-12-19)32-16-23-22(25-33(29,30)26(3)4)15-17(2)27(23)24(28)31-5/h7-10,17,19-20,22-23,25H,6,11-16H2,1-5H3/t17-,19?,20?,22+,23+/m1/s1
InChIKeyVMZAEWOXNIRICA-PTHOVKAXSA-N
MW481.66 g/mol
LogP3.29
Rot. Bonds8

About methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622398) has the molecular formula C24H39N3O5S and a molecular weight of 481.66 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID154622398
Molecular FormulaC24H39N3O5S
Molecular Weight481.66 g/mol
Exact Mass481.26
IUPAC Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCc1ccccc1C1CCC(OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OC)CC1
InChIInChI=1S/C24H39N3O5S/c1-6-18-9-7-8-10-21(18)19-11-13-20(14-12-19)32-16-23-22(25-33(29,30)26(3)4)15-17(2)27(23)24(28)31-5/h7-10,17,19-20,22-23,25H,6,11-16H2,1-5H3/t17-,19?,20?,22+,23+/m1/s1
InChIKeyVMZAEWOXNIRICA-PTHOVKAXSA-N
XLogP3.29
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 154622398) is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is CCc1ccccc1C1CCC(OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OC)CC1.
What is the InChIKey of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is VMZAEWOXNIRICA-PTHOVKAXSA-N. The full InChI is InChI=1S/C24H39N3O5S/c1-6-18-9-7-8-10-21(18)19-11-13-20(14-12-19)32-16-23-22(25-33(29,30)26(3)4)15-17(2)27(23)24(28)31-5/h7-10,17,19-20,22-23,25H,6,11-16H2,1-5H3/t17-,19?,20?,22+,23+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 481.66 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-ethylphenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).