(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H32FN3O4S — CID 125083880

IUPAC(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H32FN3O4S/c1-18-12-14-22(15-13-18)29(34(3,32)33)17-24(30)28(16-20-8-4-7-11-23(20)26)19(2)25(31)27-21-9-5-6-10-21/h4,7-8,11-15,19,21H,5-6,9-10,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyBXTARSXEAUTVDG-LJQANCHMSA-N
MW489.61 g/mol
LogP3.38
Rot. Bonds9

About (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125083880) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125083880
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H32FN3O4S/c1-18-12-14-22(15-13-18)29(34(3,32)33)17-24(30)28(16-20-8-4-7-11-23(20)26)19(2)25(31)27-21-9-5-6-10-21/h4,7-8,11-15,19,21H,5-6,9-10,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyBXTARSXEAUTVDG-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

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198591
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555927
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100557515
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133174710
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125103968
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133174748
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125081836
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174826
N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132617977
N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133251285
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133198630
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125097119

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125083880) is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is BXTARSXEAUTVDG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-18-12-14-22(15-13-18)29(34(3,32)33)17-24(30)28(16-20-8-4-7-11-23(20)26)19(2)25(31)27-21-9-5-6-10-21/h4,7-8,11-15,19,21H,5-6,9-10,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]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-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125083880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).