tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C25H38N4O6S — CID 118100968

IUPACtert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H38N4O6S/c1-25(2,3)35-24(32)29-16-15-20(17-9-7-6-8-10-17)21(29)23(31)26-19-13-11-18(12-14-19)22(30)27-36(33,34)28(4)5/h11-14,17,20-21H,6-10,15-16H2,1-5H3,(H,26,31)(H,27,30)/t20-,21-/m0/s1
InChIKeyAEVBFGFLCYURDK-SFTDATJTSA-N
MW522.67 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118100968) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID118100968
Molecular FormulaC25H38N4O6S
Molecular Weight522.67 g/mol
Exact Mass522.25
IUPAC Nametert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H38N4O6S/c1-25(2,3)35-24(32)29-16-15-20(17-9-7-6-8-10-17)21(29)23(31)26-19-13-11-18(12-14-19)22(30)27-36(33,34)28(4)5/h11-14,17,20-21H,6-10,15-16H2,1-5H3,(H,26,31)(H,27,30)/t20-,21-/m0/s1
InChIKeyAEVBFGFLCYURDK-SFTDATJTSA-N
XLogP3.37
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118100780
tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118100882
tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate
CID 158944495
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
CID 118100916
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
CID 118100727
[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
CID 118252684
(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118089714
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 118100968) is tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AEVBFGFLCYURDK-SFTDATJTSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-25(2,3)35-24(32)29-16-15-20(17-9-7-6-8-10-17)21(29)23(31)26-19-13-11-18(12-14-19)22(30)27-36(33,34)28(4)5/h11-14,17,20-21H,6-10,15-16H2,1-5H3,(H,26,31)(H,27,30)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118100968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).