N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide

C28H43N3O4 — CID 3560404

About N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide (PubChem CID 3560404) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
• PubChem CID: 3560404
• Molecular Formula: C28H43N3O4
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.33
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
• SMILES: CCCCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC
• InChI: InChI=1S/C28H43N3O4/c1-6-8-15-27(32)30(17-11-18-34-4)22-28(33)31(23(3)7-2)21-25-13-10-16-29(25)20-24-12-9-14-26(19-24)35-5/h9-10,12-14,16,19,23H,6-8,11,15,17-18,20-22H2,1-5H3
• InChIKey: XZPTUXRGJVJMDF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
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-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide (CID 3560404) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide is CCCCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide?

The InChIKey is XZPTUXRGJVJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-6-8-15-27(32)30(17-11-18-34-4)22-28(33)31(23(3)7-2)21-25-13-10-16-29(25)20-24-12-9-14-26(19-24)35-5/h9-10,12-14,16,19,23H,6-8,11,15,17-18,20-22H2,1-5H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide?

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide has a molecular weight of 485.67 g/mol, XLogP of 4.73, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide is sourced from PubChem (CID 3560404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).