2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C29H34FN3O4S — CID 133146543

IUPAC2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-29(2,3)31-28(35)26(19-22-13-7-5-8-14-22)32(20-23-15-9-6-10-16-23)27(34)21-33(38(4,36)37)25-18-12-11-17-24(25)30/h5-18,26H,19-21H2,1-4H3,(H,31,35)
InChIKeyPDCNGRKOWMBKFI-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.15
Rot. Bonds10

About 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133146543) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133146543
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-29(2,3)31-28(35)26(19-22-13-7-5-8-14-22)32(20-23-15-9-6-10-16-23)27(34)21-33(38(4,36)37)25-18-12-11-17-24(25)30/h5-18,26H,19-21H2,1-4H3,(H,31,35)
InChIKeyPDCNGRKOWMBKFI-UHFFFAOYSA-N
XLogP4.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125106863
2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146501
(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125110819
2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622871
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133147714
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133262866
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262748
(2R)-N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125095508
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133147557
(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125104683
N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263067
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 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133146543) is 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is PDCNGRKOWMBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-29(2,3)31-28(35)26(19-22-13-7-5-8-14-22)32(20-23-15-9-6-10-16-23)27(34)21-33(38(4,36)37)25-18-12-11-17-24(25)30/h5-18,26H,19-21H2,1-4H3,(H,31,35).
What are the key properties of 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 539.67 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133146543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).