N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C34H43N3O5S — CID 133238523

About N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 133238523) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
• PubChem CID: 133238523
• Molecular Formula: C34H43N3O5S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.29
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
• SMILES: CCCCCNC(=O)C(c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C34H43N3O5S/c1-3-4-8-23-35-34(39)33(29-11-6-5-7-12-29)37(26-28-13-18-30(42-2)19-14-28)32(38)22-17-27-15-20-31(21-16-27)43(40,41)36-24-9-10-25-36/h5-7,11-16,18-21,33H,3-4,8-10,17,22-26H2,1-2H3,(H,35,39)
• InChIKey: XAYYQWJPBWEQML-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 133238523) is N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CCCCCNC(=O)C(c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?

The InChIKey is XAYYQWJPBWEQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-3-4-8-23-35-34(39)33(29-11-6-5-7-12-29)37(26-28-13-18-30(42-2)19-14-28)32(38)22-17-27-15-20-31(21-16-27)43(40,41)36-24-9-10-25-36/h5-7,11-16,18-21,33H,3-4,8-10,17,22-26H2,1-2H3,(H,35,39).

What are the key properties of N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?

N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 605.80 g/mol, XLogP of 5.49, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 133238523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).