N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

C27H30F2N2O2S — CID 68667783

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (PubChem CID 68667783) has the molecular formula C27H30F2N2O2S and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
• PubChem CID: 68667783
• Molecular Formula: C27H30F2N2O2S
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.20
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCCc2ccc(-c3ccc(C)s3)cc21
• InChI: InChI=1S/C27H30F2N2O2S/c1-16-6-9-27(34-16)20-8-7-19-4-3-5-24(23(19)13-20)30-15-26(33)25(31-17(2)32)12-18-10-21(28)14-22(29)11-18/h6-11,13-14,24-26,30,33H,3-5,12,15H2,1-2H3,(H,31,32)/t24?,25-,26-/m0/s1
• InChIKey: JGQFJJFOBBRYJZ-WIXBZOCESA-N
• XLogP: 5.08
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (CID 68667783) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1CCCc2ccc(-c3ccc(C)s3)cc21.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?

The InChIKey is JGQFJJFOBBRYJZ-WIXBZOCESA-N. The full InChI is InChI=1S/C27H30F2N2O2S/c1-16-6-9-27(34-16)20-8-7-19-4-3-5-24(23(19)13-20)30-15-26(33)25(31-17(2)32)12-18-10-21(28)14-22(29)11-18/h6-11,13-14,24-26,30,33H,3-5,12,15H2,1-2H3,(H,31,32)/t24?,25-,26-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide has a molecular weight of 484.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68667783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).