6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide

C31H49FN4O6 — CID 170204188

About 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide

6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide (PubChem CID 170204188) has the molecular formula C31H49FN4O6 and a molecular weight of 592.75 g/mol. Its IUPAC name is 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 170204188
• Molecular Formula: C31H49FN4O6
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.36
• IUPAC Name: 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCC(N)=O)COc1cc(C)cc(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C)C(C)(C)C)c1F
• InChI: InChI=1S/C31H49FN4O6/c1-19-14-22(28(32)25(15-19)42-18-23(34-21(3)37)12-13-26(33)39)10-8-7-9-11-27(40)35-29(31(4,5)6)30(41)36-17-24(38)16-20(36)2/h14-15,20,23-24,29,38H,7-13,16-18H2,1-6H3,(H2,33,39)(H,34,37)(H,35,40)/t20-,23+,24-,29-/m1/s1
• InChIKey: QVMUDBDQQVLQGN-OSAWNMLGSA-N
• XLogP: 2.90
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	2.90
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 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide (CID 170204188) is 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide is CC(=O)N[C@@H](CCC(N)=O)COc1cc(C)cc(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C)C(C)(C)C)c1F.

What is the InChIKey of 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is QVMUDBDQQVLQGN-OSAWNMLGSA-N. The full InChI is InChI=1S/C31H49FN4O6/c1-19-14-22(28(32)25(15-19)42-18-23(34-21(3)37)12-13-26(33)39)10-8-7-9-11-27(40)35-29(31(4,5)6)30(41)36-17-24(38)16-20(36)2/h14-15,20,23-24,29,38H,7-13,16-18H2,1-6H3,(H2,33,39)(H,34,37)(H,35,40)/t20-,23+,24-,29-/m1/s1.

What are the key properties of 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?

6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 592.75 g/mol, XLogP of 2.90, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 170204188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).