(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H35F2N3O4S — CID 100608364

IUPAC(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C31H35F2N3O4S/c1-41(39,40)36(27-18-16-25(32)17-19-27)22-30(37)35(21-24-12-8-9-15-28(24)33)29(20-23-10-4-2-5-11-23)31(38)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-19,26,29H,3,6-7,13-14,20-22H2,1H3,(H,34,38)/t29-/m0/s1
InChIKeyVLFPNKVZJXTKDZ-LJAQVGFWSA-N
MW583.70 g/mol
LogP4.82
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100608364) has the molecular formula C31H35F2N3O4S and a molecular weight of 583.70 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100608364
Molecular FormulaC31H35F2N3O4S
Molecular Weight583.70 g/mol
Exact Mass583.23
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C31H35F2N3O4S/c1-41(39,40)36(27-18-16-25(32)17-19-27)22-30(37)35(21-24-12-8-9-15-28(24)33)29(20-23-10-4-2-5-11-23)31(38)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-19,26,29H,3,6-7,13-14,20-22H2,1H3,(H,34,38)/t29-/m0/s1
InChIKeyVLFPNKVZJXTKDZ-LJAQVGFWSA-N
XLogP4.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100577907
(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100511144
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252343
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125102351
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100609252
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094798
(2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100510601
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076
N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248747
N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248723
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252565
N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248638

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100608364) is (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is VLFPNKVZJXTKDZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35F2N3O4S/c1-41(39,40)36(27-18-16-25(32)17-19-27)22-30(37)35(21-24-12-8-9-15-28(24)33)29(20-23-10-4-2-5-11-23)31(38)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-19,26,29H,3,6-7,13-14,20-22H2,1H3,(H,34,38)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 583.70 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).