(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C25H32FN3O4S — CID 125055816

IUPAC(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H32FN3O4S/c1-18-9-8-10-20(15-18)16-28(19(2)25(31)27-21-11-4-5-12-21)24(30)17-29(34(3,32)33)23-14-7-6-13-22(23)26/h6-10,13-15,19,21H,4-5,11-12,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyKBRASUIMMCCYLF-LJQANCHMSA-N
MW489.61 g/mol
LogP3.38
Rot. Bonds9

About (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125055816) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID125055816
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H32FN3O4S/c1-18-9-8-10-20(15-18)16-28(19(2)25(31)27-21-11-4-5-12-21)24(30)17-29(34(3,32)33)23-14-7-6-13-22(23)26/h6-10,13-15,19,21H,4-5,11-12,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyKBRASUIMMCCYLF-LJQANCHMSA-N
XLogP3.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125059599
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057001
N-cyclopentyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617528
N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132625298
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132628357
N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132623874
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125103968
N-cyclopentyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132619363
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132621177
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133174748
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100540942
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536562

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125055816) is (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is KBRASUIMMCCYLF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-18-9-8-10-20(15-18)16-28(19(2)25(31)27-21-11-4-5-12-21)24(30)17-29(34(3,32)33)23-14-7-6-13-22(23)26/h6-10,13-15,19,21H,4-5,11-12,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 489.61 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125055816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).