(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide

C31H44FN5O6S — CID 118100874

IUPAC(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1
InChIInChI=1S/C31H44FN5O6S/c1-36(2)44(41,42)35-29(38)27-17-22-16-23(12-13-26(22)43-27)34-30(39)28-24(19-6-4-3-5-7-19)14-15-37(28)31(40)21-10-8-20(9-11-21)25(33)18-32/h12-13,16-17,19-21,24-25,28H,3-11,14-15,18,33H2,1-2H3,(H,34,39)(H,35,38)/t20?,21?,24-,25+,28-/m0/s1
InChIKeyHZGLDAZBGWMTFY-FWKPRCPMSA-N
MW633.79 g/mol
LogP3.81
Rot. Bonds9

About (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide

(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide (PubChem CID 118100874) has the molecular formula C31H44FN5O6S and a molecular weight of 633.79 g/mol. Its IUPAC name is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
PubChem CID118100874
Molecular FormulaC31H44FN5O6S
Molecular Weight633.79 g/mol
Exact Mass633.30
IUPAC Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1
InChIInChI=1S/C31H44FN5O6S/c1-36(2)44(41,42)35-29(38)27-17-22-16-23(12-13-26(22)43-27)34-30(39)28-24(19-6-4-3-5-7-19)14-15-37(28)31(40)21-10-8-20(9-11-21)25(33)18-32/h12-13,16-17,19-21,24-25,28H,3-11,14-15,18,33H2,1-2H3,(H,34,39)(H,35,38)/t20?,21?,24-,25+,28-/m0/s1
InChIKeyHZGLDAZBGWMTFY-FWKPRCPMSA-N
XLogP3.81
TPSA155.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.79
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Arylaminoethyl amide deriv. 15
CID 11387421
Arylaminoethyl amide, 20
CID 11649751
Arylaminoethyl amide deriv. 14
CID 23648391
N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 44182307
Furan-2-carboxamide deriv., 5
CID 44236892
N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-5-methylfuran-2-carboxamide
CID 44236893
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 57873531
(2S)-2-(1-benzofuran-2-ylformamido)-3-cyclohexyl-N-(2-{[4-(trifluoromethoxy)phenyl]amino}ethyl)propanamide
CID 23648392
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 118722639
2-Benzofurancarboxamide, N-[4-[4-(3-methylphenyl)-1-piperazinyl]butyl]-
CID 11696813
Methyl 3-(2-(furan-2-carboxamido)ethyl)benzofuran-5-ylcarbamate
CID 17956989
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 16286209

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide (CID 118100874) is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide is CN(C)S(=O)(=O)NC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.
What is the InChIKey of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is HZGLDAZBGWMTFY-FWKPRCPMSA-N. The full InChI is InChI=1S/C31H44FN5O6S/c1-36(2)44(41,42)35-29(38)27-17-22-16-23(12-13-26(22)43-27)34-30(39)28-24(19-6-4-3-5-7-19)14-15-37(28)31(40)21-10-8-20(9-11-21)25(33)18-32/h12-13,16-17,19-21,24-25,28H,3-11,14-15,18,33H2,1-2H3,(H,34,39)(H,35,38)/t20?,21?,24-,25+,28-/m0/s1.
What are the key properties of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 633.79 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(dimethylsulfamoylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118100874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).