(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H36FN3O6S — CID 100508749

IUPAC(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C30H36FN3O6S/c1-21(2)32-30(36)27(17-22-11-7-6-8-12-22)33(19-23-13-9-10-14-25(23)31)29(35)20-34(41(5,37)38)26-16-15-24(39-3)18-28(26)40-4/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,32,36)/t27-/m0/s1
InChIKeyLZOCQCODRCBXNR-MHZLTWQESA-N
MW585.70 g/mol
LogP3.77
Rot. Bonds13

About (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100508749) has the molecular formula C30H36FN3O6S and a molecular weight of 585.70 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100508749
Molecular FormulaC30H36FN3O6S
Molecular Weight585.70 g/mol
Exact Mass585.23
IUPAC Name(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C30H36FN3O6S/c1-21(2)32-30(36)27(17-22-11-7-6-8-12-22)33(19-23-13-9-10-14-25(23)31)29(35)20-34(41(5,37)38)26-16-15-24(39-3)18-28(26)40-4/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,32,36)/t27-/m0/s1
InChIKeyLZOCQCODRCBXNR-MHZLTWQESA-N
XLogP3.77
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195565
(2R)-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066616
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154298
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252254
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066615
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066973
2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262510
(2R)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729713
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132616968
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125070287
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262466
(2R)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100508749) is (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is LZOCQCODRCBXNR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36FN3O6S/c1-21(2)32-30(36)27(17-22-11-7-6-8-12-22)33(19-23-13-9-10-14-25(23)31)29(35)20-34(41(5,37)38)26-16-15-24(39-3)18-28(26)40-4/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 585.70 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100508749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).