methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C20H33N5O5S — CID 162678166

IUPACmethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ncccn2)CC1
InChIInChI=1S/C20H33N5O5S/c1-14-12-17(23-31(27,28)24(2)3)18(25(14)20(26)29-4)13-30-16-8-6-15(7-9-16)19-21-10-5-11-22-19/h5,10-11,14-18,23H,6-9,12-13H2,1-4H3/t14-,15?,16?,17+,18+/m1/s1
InChIKeyYYZFOWJWKQEYBA-UIJHXXCUSA-N
MW455.58 g/mol
LogP1.51
Rot. Bonds7

About methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 162678166) has the molecular formula C20H33N5O5S and a molecular weight of 455.58 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID162678166
Molecular FormulaC20H33N5O5S
Molecular Weight455.58 g/mol
Exact Mass455.22
IUPAC Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ncccn2)CC1
InChIInChI=1S/C20H33N5O5S/c1-14-12-17(23-31(27,28)24(2)3)18(25(14)20(26)29-4)13-30-16-8-6-15(7-9-16)19-21-10-5-11-22-19/h5,10-11,14-18,23H,6-9,12-13H2,1-4H3/t14-,15?,16?,17+,18+/m1/s1
InChIKeyYYZFOWJWKQEYBA-UIJHXXCUSA-N
XLogP1.51
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

US11680060, Example 161
CID 162782389
US11680060, Example 166
CID 168474108
US11098029, Example 39
CID 154622493
US11680060, Example 160
CID 162782303
US11680060, Example 69
CID 162782304
US11680060, Example 39
CID 162782352
US11680060, Example 167
CID 162782360
US11680060, Example 165
CID 162782379
US11680060, Example 164
CID 162782385
US11680060, Example 43
CID 162782397
US11680060, Example 67
CID 162782426
US11680060, Example 6
CID 162782422

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 162678166) is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ncccn2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YYZFOWJWKQEYBA-UIJHXXCUSA-N. The full InChI is InChI=1S/C20H33N5O5S/c1-14-12-17(23-31(27,28)24(2)3)18(25(14)20(26)29-4)13-30-16-8-6-15(7-9-16)19-21-10-5-11-22-19/h5,10-11,14-18,23H,6-9,12-13H2,1-4H3/t14-,15?,16?,17+,18+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162678166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).