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

C28H43N3O3 — CID 42771336

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

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide (PubChem CID 42771336) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
• PubChem CID: 42771336
• Molecular Formula: C28H43N3O3
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.33
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
• SMILES: CCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)CC(C)C
• InChI: InChI=1S/C28H43N3O3/c1-7-9-15-27(32)30(18-22(3)4)21-28(33)31(23(5)8-2)20-25-13-11-16-29(25)19-24-12-10-14-26(17-24)34-6/h10-14,16-17,22-23H,7-9,15,18-21H2,1-6H3
• InChIKey: CRURWWPUXRRUCJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-methylpropyl)pentanamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide (CID 42771336) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide.

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

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

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

The InChIKey is CRURWWPUXRRUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-7-9-15-27(32)30(18-22(3)4)21-28(33)31(23(5)8-2)20-25-13-11-16-29(25)19-24-12-10-14-26(17-24)34-6/h10-14,16-17,22-23H,7-9,15,18-21H2,1-6H3.

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

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide has a molecular weight of 469.67 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-methylpropyl)pentanamide is sourced from PubChem (CID 42771336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).