3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

C28H30FN5O4S — CID 68709366

IUPAC3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2nc([C@@](C)(N)Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-27(33-38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28+/m1/s1
InChIKeyVUPFGNXZZQQIIN-WRHNGFHOSA-N
MW551.64 g/mol
LogP4.18
Rot. Bonds9

About 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 68709366) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound Name3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
PubChem CID68709366
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2nc([C@@](C)(N)Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-27(33-38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28+/m1/s1
InChIKeyVUPFGNXZZQQIIN-WRHNGFHOSA-N
XLogP4.18
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 68709366) is 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is C[C@@H](NC(=O)c1cc(-c2nc([C@@](C)(N)Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is VUPFGNXZZQQIIN-WRHNGFHOSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-27(33-38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28+/m1/s1.
What are the key properties of 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?
3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 551.64 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 68709366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).