N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H36FN3O4S — CID 133263341

IUPACN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H36FN3O4S/c1-22-10-9-13-26(18-22)34(39(5,37)38)21-28(35)33(20-24-14-16-25(31)17-15-24)27(29(36)32-30(2,3)4)19-23-11-7-6-8-12-23/h6-18,27H,19-21H2,1-5H3,(H,32,36)
InChIKeyGZWIIYITDGNCTM-UHFFFAOYSA-N
MW553.70 g/mol
LogP4.45
Rot. Bonds10

About N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133263341) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133263341
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H36FN3O4S/c1-22-10-9-13-26(18-22)34(39(5,37)38)21-28(35)33(20-24-14-16-25(31)17-15-24)27(29(36)32-30(2,3)4)19-23-11-7-6-8-12-23/h6-18,27H,19-21H2,1-5H3,(H,32,36)
InChIKeyGZWIIYITDGNCTM-UHFFFAOYSA-N
XLogP4.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620836
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099053
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132622902
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052825
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111596
N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147196
(2R)-N-tert-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109190
N-tert-butyl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147273
(2R)-N-tert-butyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125108725
(2R)-N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110260
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212010
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262782

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133263341) is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is GZWIIYITDGNCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-22-10-9-13-26(18-22)34(39(5,37)38)21-28(35)33(20-24-14-16-25(31)17-15-24)27(29(36)32-30(2,3)4)19-23-11-7-6-8-12-23/h6-18,27H,19-21H2,1-5H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 553.70 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).