N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide

C26H36BrN3O3 — CID 4013000

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide (PubChem CID 4013000) has the molecular formula C26H36BrN3O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide.

Molecular Properties

• Compound Name: N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
• PubChem CID: 4013000
• Molecular Formula: C26H36BrN3O3
• Molecular Weight: 518.50 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
• SMILES: COCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(C)C
• InChI: InChI=1S/C26H36BrN3O3/c1-20(2)29(26(32)19-33-3)18-25(31)30(23-8-5-4-6-9-23)17-24-10-7-15-28(24)16-21-11-13-22(27)14-12-21/h7,10-15,20,23H,4-6,8-9,16-19H2,1-3H3
• InChIKey: OPIHEUHGTVALST-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide?

The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide (CID 4013000) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide.

What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide?

The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide is COCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(C)C.

What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide?

The InChIKey is OPIHEUHGTVALST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O3/c1-20(2)29(26(32)19-33-3)18-25(31)30(23-8-5-4-6-9-23)17-24-10-7-15-28(24)16-21-11-13-22(27)14-12-21/h7,10-15,20,23H,4-6,8-9,16-19H2,1-3H3.

What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide?

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide has a molecular weight of 518.50 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide is sourced from PubChem (CID 4013000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).