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

C31H40BrN3O3 — CID 42664520

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

3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide (PubChem CID 42664520) has the molecular formula C31H40BrN3O3 and a molecular weight of 582.58 g/mol. Its IUPAC name is 3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide
• PubChem CID: 42664520
• Molecular Formula: C31H40BrN3O3
• Molecular Weight: 582.58 g/mol
• Exact Mass: 581.23
• IUPAC Name: 3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide
• SMILES: CCCCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C31H40BrN3O3/c1-5-7-8-17-34(31(37)26-13-10-14-27(32)20-26)23-30(36)35(24(3)6-2)22-28-15-11-18-33(28)21-25-12-9-16-29(19-25)38-4/h9-16,18-20,24H,5-8,17,21-23H2,1-4H3
• InChIKey: WBKGPOIUGNAQNP-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide (CID 42664520) is 3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide.

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

The canonical SMILES for 3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide is CCCCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)c1cccc(Br)c1.

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

The InChIKey is WBKGPOIUGNAQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN3O3/c1-5-7-8-17-34(31(37)26-13-10-14-27(32)20-26)23-30(36)35(24(3)6-2)22-28-15-11-18-33(28)21-25-12-9-16-29(19-25)38-4/h9-16,18-20,24H,5-8,17,21-23H2,1-4H3.

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

3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide has a molecular weight of 582.58 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide is sourced from PubChem (CID 42664520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).