benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate

C32H33FN4O7S — CID 139757850

IUPACbenzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate
SMILESCC(C)CNC(=O)C1C(=S(=O)=O)CC(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H33FN4O7S/c1-20(2)17-34-30(39)29-27(45(42)43)16-26(24-13-6-7-14-25(24)33)37(29)28(38)18-35-32(41)36-23-12-8-11-22(15-23)31(40)44-19-21-9-4-3-5-10-21/h3-15,20,26,29H,16-19H2,1-2H3,(H,34,39)(H2,35,36,41)
InChIKeyJFAUYNNOIUALCL-UHFFFAOYSA-N
MW636.70 g/mol
LogP3.47
Rot. Bonds10

About benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate

benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 139757850) has the molecular formula C32H33FN4O7S and a molecular weight of 636.70 g/mol. Its IUPAC name is benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID139757850
Molecular FormulaC32H33FN4O7S
Molecular Weight636.70 g/mol
Exact Mass636.21
IUPAC Namebenzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate
SMILESCC(C)CNC(=O)C1C(=S(=O)=O)CC(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H33FN4O7S/c1-20(2)17-34-30(39)29-27(45(42)43)16-26(24-13-6-7-14-25(24)33)37(29)28(38)18-35-32(41)36-23-12-8-11-22(15-23)31(40)44-19-21-9-4-3-5-10-21/h3-15,20,26,29H,16-19H2,1-2H3,(H,34,39)(H2,35,36,41)
InChIKeyJFAUYNNOIUALCL-UHFFFAOYSA-N
XLogP3.47
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate 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

1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19968084
2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 19709526
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67656847
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
tert-butyl 5,5-diphenyl-1-[2-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57206319
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate
CID 70280897
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate (CID 139757850) is benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate is CC(C)CNC(=O)C1C(=S(=O)=O)CC(c2ccccc2F)N1C(=O)CNC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is JFAUYNNOIUALCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O7S/c1-20(2)17-34-30(39)29-27(45(42)43)16-26(24-13-6-7-14-25(24)33)37(29)28(38)18-35-32(41)36-23-12-8-11-22(15-23)31(40)44-19-21-9-4-3-5-10-21/h3-15,20,26,29H,16-19H2,1-2H3,(H,34,39)(H2,35,36,41).
What are the key properties of benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate?
benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 636.70 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[5-(2-fluorophenyl)-2-(2-methylpropylcarbamoyl)-3-sulfonylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 139757850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).