3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide

C39H60N4O7 — CID 69103018

About 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide

3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide (PubChem CID 69103018) has the molecular formula C39H60N4O7 and a molecular weight of 696.93 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide.

Molecular Properties

• Compound Name: 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide
• PubChem CID: 69103018
• Molecular Formula: C39H60N4O7
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.45
• IUPAC Name: 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide
• SMILES: CNC(=O)C(C)(C)C[C@H]1C[C@H](c2ccc(COCCOC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1C(=O)C(N)C(C)C
• InChI: InChI=1S/C39H60N4O7/c1-27(2)36(40)37(44)43-24-35(50-26-29-11-14-34-33(21-29)42(16-18-49-34)15-8-17-46-6)32(22-31(43)23-39(3,4)38(45)41-5)30-12-9-28(10-13-30)25-48-20-19-47-7/h9-14,21,27,31-32,35-36H,8,15-20,22-26,40H2,1-7H3,(H,41,45)/t31-,32-,35+,36?/m1/s1
• InChIKey: NLHAHHOGDULSDH-UHJBRCSQSA-N
• XLogP: 4.50
• TPSA: 124.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

The IUPAC name of 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide (CID 69103018) is 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide.

What is the SMILES notation for 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

The canonical SMILES for 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)C[C@H]1C[C@H](c2ccc(COCCOC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1C(=O)C(N)C(C)C.

What is the InChIKey of 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

The InChIKey is NLHAHHOGDULSDH-UHJBRCSQSA-N. The full InChI is InChI=1S/C39H60N4O7/c1-27(2)36(40)37(44)43-24-35(50-26-29-11-14-34-33(21-29)42(16-18-49-34)15-8-17-46-6)32(22-31(43)23-39(3,4)38(45)41-5)30-12-9-28(10-13-30)25-48-20-19-47-7/h9-14,21,27,31-32,35-36H,8,15-20,22-26,40H2,1-7H3,(H,41,45)/t31-,32-,35+,36?/m1/s1.

What are the key properties of 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide has a molecular weight of 696.93 g/mol, XLogP of 4.50, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R,5R)-1-(2-amino-3-methylbutanoyl)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 69103018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).