(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide

C32H47F2N3O3S — CID 69055941

About (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide

(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide (PubChem CID 69055941) has the molecular formula C32H47F2N3O3S and a molecular weight of 591.81 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide
• PubChem CID: 69055941
• Molecular Formula: C32H47F2N3O3S
• Molecular Weight: 591.81 g/mol
• Exact Mass: 591.33
• IUPAC Name: (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide
• SMILES: CCCOC1CCN([C@@H](CCSC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)CC1
• InChI: InChI=1S/C32H47F2N3O3S/c1-4-14-40-28-9-12-37(13-10-28)30(11-15-41-3)32(39)36-29(19-25-17-26(33)20-27(34)18-25)31(38)22-35-21-24-8-6-7-23(5-2)16-24/h6-8,16-18,20,28-31,35,38H,4-5,9-15,19,21-22H2,1-3H3,(H,36,39)/t29-,30-,31-/m0/s1
• InChIKey: KTSSLTMWODXCNS-CHQNGUEUSA-N
• XLogP: 4.72
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.81
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide?

The IUPAC name of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide (CID 69055941) is (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide?

The canonical SMILES for (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide is CCCOC1CCN([C@@H](CCSC)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)CC1.

What is the InChIKey of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide?

The InChIKey is KTSSLTMWODXCNS-CHQNGUEUSA-N. The full InChI is InChI=1S/C32H47F2N3O3S/c1-4-14-40-28-9-12-37(13-10-28)30(11-15-41-3)32(39)36-29(19-25-17-26(33)20-27(34)18-25)31(38)22-35-21-24-8-6-7-23(5-2)16-24/h6-8,16-18,20,28-31,35,38H,4-5,9-15,19,21-22H2,1-3H3,(H,36,39)/t29-,30-,31-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide?

(2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide has a molecular weight of 591.81 g/mol, XLogP of 4.72, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfanyl-2-(4-propoxypiperidin-1-yl)butanamide is sourced from PubChem (CID 69055941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).