2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide

C26H37N3O5S — CID 133148634

About 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 133148634) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
• PubChem CID: 133148634
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
• SMILES: CC(C)OCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C26H37N3O5S/c1-21(2)34-17-11-16-27-26(31)22(3)29(19-24-14-9-6-10-15-24)25(30)20-28(35(4,32)33)18-23-12-7-5-8-13-23/h5-10,12-15,21-22H,11,16-20H2,1-4H3,(H,27,31)
• InChIKey: LSLBUWIWFNJRAE-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	2.80
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 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

The IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide (CID 133148634) is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide.

What is the SMILES notation for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

The canonical SMILES for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide is CC(C)OCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.

What is the InChIKey of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

The InChIKey is LSLBUWIWFNJRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-21(2)34-17-11-16-27-26(31)22(3)29(19-24-14-9-6-10-15-24)25(30)20-28(35(4,32)33)18-23-12-7-5-8-13-23/h5-10,12-15,21-22H,11,16-20H2,1-4H3,(H,27,31).

What are the key properties of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 503.67 g/mol, XLogP of 2.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 133148634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).