(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid

C21H32FN3O6S — CID 155046047

IUPAC(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](CO[C@H]2CCC(c3cccc(F)c3)C(O)C2)N1C(=O)O
InChIInChI=1S/C21H32FN3O6S/c1-13-9-18(23-32(29,30)24(2)3)19(25(13)21(27)28)12-31-16-7-8-17(20(26)11-16)14-5-4-6-15(22)10-14/h4-6,10,13,16-20,23,26H,7-9,11-12H2,1-3H3,(H,27,28)/t13-,16+,17?,18+,19+,20?/m1/s1
InChIKeyYSGARYKRNIWHOR-WLQDDDOYSA-N
MW473.57 g/mol
LogP1.74
Rot. Bonds7

About (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid

(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 155046047) has the molecular formula C21H32FN3O6S and a molecular weight of 473.57 g/mol. Its IUPAC name is (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID155046047
Molecular FormulaC21H32FN3O6S
Molecular Weight473.57 g/mol
Exact Mass473.20
IUPAC Name(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](CO[C@H]2CCC(c3cccc(F)c3)C(O)C2)N1C(=O)O
InChIInChI=1S/C21H32FN3O6S/c1-13-9-18(23-32(29,30)24(2)3)19(25(13)21(27)28)12-31-16-7-8-17(20(26)11-16)14-5-4-6-15(22)10-14/h4-6,10,13,16-20,23,26H,7-9,11-12H2,1-3H3,(H,27,28)/t13-,16+,17?,18+,19+,20?/m1/s1
InChIKeyYSGARYKRNIWHOR-WLQDDDOYSA-N
XLogP1.74
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155060216
methyl (2R,3S,5R)-2-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045973
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622367
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454
2,2-difluoroethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-5-methyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;N,N-dimethylmethanamine
CID 163199718
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
CID 122012276

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid (CID 155046047) is (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](CO[C@H]2CCC(c3cccc(F)c3)C(O)C2)N1C(=O)O.
What is the InChIKey of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is YSGARYKRNIWHOR-WLQDDDOYSA-N. The full InChI is InChI=1S/C21H32FN3O6S/c1-13-9-18(23-32(29,30)24(2)3)19(25(13)21(27)28)12-31-16-7-8-17(20(26)11-16)14-5-4-6-15(22)10-14/h4-6,10,13,16-20,23,26H,7-9,11-12H2,1-3H3,(H,27,28)/t13-,16+,17?,18+,19+,20?/m1/s1.
What are the key properties of (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).