(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

C26H32FN3O5S — CID 125049039

IUPAC(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H32FN3O5S/c1-18(26(33)28-23-8-4-5-9-23)29(16-20-11-13-22(27)14-12-20)25(32)17-30(36(3,34)35)24-10-6-7-21(15-24)19(2)31/h6-7,10-15,18,23H,4-5,8-9,16-17H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyAZNGTUHYGAXVOG-GOSISDBHSA-N
MW517.62 g/mol
LogP3.27
Rot. Bonds10

About (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125049039) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125049039
Molecular FormulaC26H32FN3O5S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H32FN3O5S/c1-18(26(33)28-23-8-4-5-9-23)29(16-20-11-13-22(27)14-12-20)25(32)17-30(36(3,34)35)24-10-6-7-21(15-24)19(2)31/h6-7,10-15,18,23H,4-5,8-9,16-17H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyAZNGTUHYGAXVOG-GOSISDBHSA-N
XLogP3.27
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
CID 125056368
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125083017
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514385
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100618190
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100551450
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125089372
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132622010
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132726991
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125054651
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125093510
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093509
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059845

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125049039) is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is AZNGTUHYGAXVOG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-18(26(33)28-23-8-4-5-9-23)29(16-20-11-13-22(27)14-12-20)25(32)17-30(36(3,34)35)24-10-6-7-21(15-24)19(2)31/h6-7,10-15,18,23H,4-5,8-9,16-17H2,1-3H3,(H,28,33)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 517.62 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125049039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).