N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

C29H45N3O3 — CID 5026458

About N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (PubChem CID 5026458) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
• PubChem CID: 5026458
• Molecular Formula: C29H45N3O3
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.35
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
• SMILES: CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)C(C)(C)C
• InChI: InChI=1S/C29H45N3O3/c1-9-23(4)32(27(33)21-31(17-15-22(2)3)28(34)29(5,6)7)20-25-13-11-16-30(25)19-24-12-10-14-26(18-24)35-8/h10-14,16,18,22-23H,9,15,17,19-21H2,1-8H3
• InChIKey: IDYDJMVFEVJNDE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	5.59
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]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (CID 5026458) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

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

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

The InChIKey is IDYDJMVFEVJNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-9-23(4)32(27(33)21-31(17-15-22(2)3)28(34)29(5,6)7)20-25-13-11-16-30(25)19-24-12-10-14-26(18-24)35-8/h10-14,16,18,22-23H,9,15,17,19-21H2,1-8H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide has a molecular weight of 483.70 g/mol, XLogP of 5.59, 12 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]-2,2-dimethyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 5026458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).