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

C22H34FN3O5S — CID 154622581

IUPACmethyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
SMILES[2H][C@@H]1C[C@@H](OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OC)CC[C@@]1([2H])c1cccc(F)c1
InChIInChI=1S/C22H34FN3O5S/c1-15-12-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-19-10-8-16(9-11-19)17-6-5-7-18(23)13-17/h5-7,13,15-16,19-21,24H,8-12,14H2,1-4H3/t15-,16-,19+,20+,21+/m1/s1/i8D,16D/t8-,15-,16+,19-,20+,21+
InChIKeyVRCBPPQSWQSLSW-QQQLQBHZSA-N
MW473.61 g/mol
LogP2.86
Rot. Bonds7

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

methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622581) has the molecular formula C22H34FN3O5S and a molecular weight of 473.61 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
PubChem CID154622581
Molecular FormulaC22H34FN3O5S
Molecular Weight473.61 g/mol
Exact Mass473.23
IUPAC Namemethyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
SMILES[2H][C@@H]1C[C@@H](OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OC)CC[C@@]1([2H])c1cccc(F)c1
InChIInChI=1S/C22H34FN3O5S/c1-15-12-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-19-10-8-16(9-11-19)17-6-5-7-18(23)13-17/h5-7,13,15-16,19-21,24H,8-12,14H2,1-4H3/t15-,16-,19+,20+,21+/m1/s1/i8D,16D/t8-,15-,16+,19-,20+,21+
InChIKeyVRCBPPQSWQSLSW-QQQLQBHZSA-N
XLogP2.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (CID 154622581) is methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate is [2H][C@@H]1C[C@@H](OC[C@H]2[C@@H](NS(=O)(=O)N(C)C)C[C@@H](C)N2C(=O)OC)CC[C@@]1([2H])c1cccc(F)c1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is VRCBPPQSWQSLSW-QQQLQBHZSA-N. The full InChI is InChI=1S/C22H34FN3O5S/c1-15-12-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-19-10-8-16(9-11-19)17-6-5-7-18(23)13-17/h5-7,13,15-16,19-21,24H,8-12,14H2,1-4H3/t15-,16-,19+,20+,21+/m1/s1/i8D,16D/t8-,15-,16+,19-,20+,21+.
What are the key properties of methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).