4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

C31H40BrN3O3 — CID 4241755

About 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (PubChem CID 4241755) has the molecular formula C31H40BrN3O3 and a molecular weight of 582.58 g/mol. Its IUPAC name is 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• PubChem CID: 4241755
• Molecular Formula: C31H40BrN3O3
• Molecular Weight: 582.58 g/mol
• Exact Mass: 581.23
• IUPAC Name: 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• SMILES: CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H40BrN3O3/c1-6-24(4)35(21-28-10-8-17-33(28)20-25-9-7-11-29(19-25)38-5)30(36)22-34(18-16-23(2)3)31(37)26-12-14-27(32)15-13-26/h7-15,17,19,23-24H,6,16,18,20-22H2,1-5H3
• InChIKey: LWFJKCABLPSUKG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (CID 4241755) is 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

What is the SMILES notation for 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

The canonical SMILES for 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

The InChIKey is LWFJKCABLPSUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN3O3/c1-6-24(4)35(21-28-10-8-17-33(28)20-25-9-7-11-29(19-25)38-5)30(36)22-34(18-16-23(2)3)31(37)26-12-14-27(32)15-13-26/h7-15,17,19,23-24H,6,16,18,20-22H2,1-5H3.

What are the key properties of 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 582.58 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4241755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).