(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide

C25H43F2N3O4S — CID 10142723

About (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide

(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 10142723) has the molecular formula C25H43F2N3O4S and a molecular weight of 519.70 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide
• PubChem CID: 10142723
• Molecular Formula: C25H43F2N3O4S
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.29
• IUPAC Name: (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCCC(C)C
• InChI: InChI=1S/C25H43F2N3O4S/c1-5-7-21(8-6-2)35(33,34)16-22(28)25(32)30-23(24(31)15-29-10-9-17(3)4)13-18-11-19(26)14-20(27)12-18/h11-12,14,17,21-24,29,31H,5-10,13,15-16,28H2,1-4H3,(H,30,32)/t22-,23+,24-/m1/s1
• InChIKey: RNMGNLKTFLTNAQ-TZRRMPRUSA-N
• XLogP: 2.70
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

The IUPAC name of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide (CID 10142723) is (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide is CCCC(CCC)S(=O)(=O)C[C@@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCCC(C)C.

What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

The InChIKey is RNMGNLKTFLTNAQ-TZRRMPRUSA-N. The full InChI is InChI=1S/C25H43F2N3O4S/c1-5-7-21(8-6-2)35(33,34)16-22(28)25(32)30-23(24(31)15-29-10-9-17(3)4)13-18-11-19(26)14-20(27)12-18/h11-12,14,17,21-24,29,31H,5-10,13,15-16,28H2,1-4H3,(H,30,32)/t22-,23+,24-/m1/s1.

What are the key properties of (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 519.70 g/mol, XLogP of 2.70, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 10142723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).