N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

C26H44N4O6S — CID 59598077

About N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 59598077) has the molecular formula C26H44N4O6S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 59598077
• Molecular Formula: C26H44N4O6S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.30
• IUPAC Name: N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: CCN(CC)CCC(=O)N1CC[C@@H](N(C)C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)C1
• InChI: InChI=1S/C26H44N4O6S/c1-8-29(9-2)12-11-24(31)30-13-10-22(18-30)28(6)25(32)19-36-15-14-27(5)37(33,34)26-20(3)16-23(35-7)17-21(26)4/h16-17,22H,8-15,18-19H2,1-7H3/t22-/m1/s1
• InChIKey: ZVQCCBNCNKWFOW-JOCHJYFZSA-N
• XLogP: 1.74
• TPSA: 99.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 59598077) is N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is CCN(CC)CCC(=O)N1CC[C@@H](N(C)C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)C1.

What is the InChIKey of N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is ZVQCCBNCNKWFOW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H44N4O6S/c1-8-29(9-2)12-11-24(31)30-13-10-22(18-30)28(6)25(32)19-36-15-14-27(5)37(33,34)26-20(3)16-23(35-7)17-21(26)4/h16-17,22H,8-15,18-19H2,1-7H3/t22-/m1/s1.

What are the key properties of N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 540.73 g/mol, XLogP of 1.74, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 59598077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).