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

C31H41N3O3 — CID 42771276

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

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide (PubChem CID 42771276) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide
• PubChem CID: 42771276
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)CC(C)C
• InChI: InChI=1S/C31H41N3O3/c1-6-25(4)34(30(35)18-24(2)3)23-31(36)33(20-26-12-8-7-9-13-26)22-28-15-11-17-32(28)21-27-14-10-16-29(19-27)37-5/h7-17,19,24-25H,6,18,20-23H2,1-5H3
• InChIKey: NZTRDVAQDZFPAK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide (CID 42771276) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide.

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

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)CC(C)C.

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

The InChIKey is NZTRDVAQDZFPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-6-25(4)34(30(35)18-24(2)3)23-31(36)33(20-26-12-8-7-9-13-26)22-28-15-11-17-32(28)21-27-14-10-16-29(19-27)37-5/h7-17,19,24-25H,6,18,20-23H2,1-5H3.

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

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide has a molecular weight of 503.69 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-methylbutanamide is sourced from PubChem (CID 42771276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).