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

C27H34FN3O5S — CID 125089372

IUPAC(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H34FN3O5S/c1-19(27(34)29-23-12-5-4-6-13-23)30(17-22-10-7-8-15-25(22)28)26(33)18-31(37(3,35)36)24-14-9-11-21(16-24)20(2)32/h7-11,14-16,19,23H,4-6,12-13,17-18H2,1-3H3,(H,29,34)/t19-/m1/s1
InChIKeyXQPRULYWQMHNLR-LJQANCHMSA-N
MW531.65 g/mol
LogP3.66
Rot. Bonds10

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

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125089372) has the molecular formula C27H34FN3O5S and a molecular weight of 531.65 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125089372
Molecular FormulaC27H34FN3O5S
Molecular Weight531.65 g/mol
Exact Mass531.22
IUPAC Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H34FN3O5S/c1-19(27(34)29-23-12-5-4-6-13-23)30(17-22-10-7-8-15-25(22)28)26(33)18-31(37(3,35)36)24-14-9-11-21(16-24)20(2)32/h7-11,14-16,19,23H,4-6,12-13,17-18H2,1-3H3,(H,29,34)/t19-/m1/s1
InChIKeyXQPRULYWQMHNLR-LJQANCHMSA-N
XLogP3.66
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133251285
(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
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100609210
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059845
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
CID 125056368
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125049039
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100556642
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100551450
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125083017
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555927
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125083880

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125089372) is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is XQPRULYWQMHNLR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34FN3O5S/c1-19(27(34)29-23-12-5-4-6-13-23)30(17-22-10-7-8-15-25(22)28)26(33)18-31(37(3,35)36)24-14-9-11-21(16-24)20(2)32/h7-11,14-16,19,23H,4-6,12-13,17-18H2,1-3H3,(H,29,34)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 531.65 g/mol, XLogP of 3.66, 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]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125089372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).