N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide

C28H34FN3O4S — CID 132732960

IUPACN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C28H34FN3O4S/c1-6-24(27(34)30-28(2,3)4)31(18-20-14-16-22(29)17-15-20)26(33)19-32(37(5,35)36)25-13-9-11-21-10-7-8-12-23(21)25/h7-17,24H,6,18-19H2,1-5H3,(H,30,34)
InChIKeyCYIMYSQKFGALAB-UHFFFAOYSA-N
MW527.66 g/mol
LogP4.47
Rot. Bonds9

About N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide (PubChem CID 132732960) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
PubChem CID132732960
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C28H34FN3O4S/c1-6-24(27(34)30-28(2,3)4)31(18-20-14-16-22(29)17-15-20)26(33)19-32(37(5,35)36)25-13-9-11-21-10-7-8-12-23(21)25/h7-17,24H,6,18-19H2,1-5H3,(H,30,34)
InChIKeyCYIMYSQKFGALAB-UHFFFAOYSA-N
XLogP4.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 132681980
N-tert-butyl-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]butanamide
CID 132622625
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133147557
(2S)-2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 100539316
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125059819
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132750851
N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132727142
2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132729152
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132740442
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 125066222
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132676411
(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125100133

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide (CID 132732960) is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
The InChIKey is CYIMYSQKFGALAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-6-24(27(34)30-28(2,3)4)31(18-20-14-16-22(29)17-15-20)26(33)19-32(37(5,35)36)25-13-9-11-21-10-7-8-12-23(21)25/h7-17,24H,6,18-19H2,1-5H3,(H,30,34).
What are the key properties of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide has a molecular weight of 527.66 g/mol, XLogP of 4.47, 9 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-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide is sourced from PubChem (CID 132732960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).