N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide

C32H43N3O4 — CID 3421535

About N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide

N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide (PubChem CID 3421535) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide
• PubChem CID: 3421535
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide
• SMILES: CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)COc1ccccc1
• InChI: InChI=1S/C32H43N3O4/c1-6-26(4)35(22-28-13-11-18-33(28)21-27-12-10-16-30(20-27)38-5)31(36)23-34(19-17-25(2)3)32(37)24-39-29-14-8-7-9-15-29/h7-16,18,20,25-26H,6,17,19,21-24H2,1-5H3
• InChIKey: MHWCEYOJNDGHRO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide?

The IUPAC name of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide (CID 3421535) is N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide.

What is the SMILES notation for N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide?

The canonical SMILES for N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide is CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)COc1ccccc1.

What is the InChIKey of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide?

The InChIKey is MHWCEYOJNDGHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-6-26(4)35(22-28-13-11-18-33(28)21-27-12-10-16-30(20-27)38-5)31(36)23-34(19-17-25(2)3)32(37)24-39-29-14-8-7-9-15-29/h7-16,18,20,25-26H,6,17,19,21-24H2,1-5H3.

What are the key properties of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide?

N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide has a molecular weight of 533.71 g/mol, XLogP of 5.63, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide is sourced from PubChem (CID 3421535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).