2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H36FN3O4S — CID 133172808

IUPAC2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-22(2)19-32-30(36)28(18-24-8-6-5-7-9-24)34(20-25-12-14-26(31)15-13-25)29(35)21-33(4)39(37,38)27-16-10-23(3)11-17-27/h5-17,22,28H,18-21H2,1-4H3,(H,32,36)
InChIKeyLKBNYOAOUYXKDB-UHFFFAOYSA-N
MW553.70 g/mol
LogP4.17
Rot. Bonds12

About 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172808) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133172808
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-22(2)19-32-30(36)28(18-24-8-6-5-7-9-24)34(20-25-12-14-26(31)15-13-25)29(35)21-33(4)39(37,38)27-16-10-23(3)11-17-27/h5-17,22,28H,18-21H2,1-4H3,(H,32,36)
InChIKeyLKBNYOAOUYXKDB-UHFFFAOYSA-N
XLogP4.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide 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-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233335
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233099
2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132724335
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172167
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172630
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087405
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172633
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172035
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080371
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172640
(2R)-2-[(2-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080332
2-[(2-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171454

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172808) is 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is LKBNYOAOUYXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-22(2)19-32-30(36)28(18-24-8-6-5-7-9-24)34(20-25-12-14-26(31)15-13-25)29(35)21-33(4)39(37,38)27-16-10-23(3)11-17-27/h5-17,22,28H,18-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 553.70 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).