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

C28H43N3O3 — CID 42771347

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

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide (PubChem CID 42771347) 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]-3-methyl-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
• PubChem CID: 42771347
• 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]-3-methyl-N-(2-methylpropyl)butanamide
• SMILES: CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CC(C)C)C(=O)CC(C)C
• InChI: InChI=1S/C28H43N3O3/c1-8-23(6)31(28(33)20-30(17-22(4)5)27(32)15-21(2)3)19-25-12-10-14-29(25)18-24-11-9-13-26(16-24)34-7/h9-14,16,21-23H,8,15,17-20H2,1-7H3
• InChIKey: YQMGISMQWLGUDT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	5.20
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]-3-methyl-N-(2-methylpropyl)butanamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide (CID 42771347) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide.

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

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

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

The InChIKey is YQMGISMQWLGUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-8-23(6)31(28(33)20-30(17-22(4)5)27(32)15-21(2)3)19-25-12-10-14-29(25)18-24-11-9-13-26(16-24)34-7/h9-14,16,21-23H,8,15,17-20H2,1-7H3.

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

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide has a molecular weight of 469.67 g/mol, XLogP of 5.20, 13 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]-3-methyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 42771347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).