N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C28H42N4O3 — CID 3939235

About N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3939235) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 3939235
• Molecular Formula: C28H42N4O3
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.33
• IUPAC Name: N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C28H42N4O3/c1-20(2)24-11-7-12-25(21(3)4)27(24)29-28(34)31(16-9-17-35-6)19-26(33)32(22-13-14-22)18-23-10-8-15-30(23)5/h7-8,10-12,15,20-22H,9,13-14,16-19H2,1-6H3,(H,29,34)
• InChIKey: LAQZLESBASMLLU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3939235) is N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is LAQZLESBASMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-20(2)24-11-7-12-25(21(3)4)27(24)29-28(34)31(16-9-17-35-6)19-26(33)32(22-13-14-22)18-23-10-8-15-30(23)5/h7-8,10-12,15,20-22H,9,13-14,16-19H2,1-6H3,(H,29,34).

What are the key properties of N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 482.67 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3939235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).