(E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide

C37H41ClN4O2 — CID 143853007

About (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 143853007) has the molecular formula C37H41ClN4O2 and a molecular weight of 609.21 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
• PubChem CID: 143853007
• Molecular Formula: C37H41ClN4O2
• Molecular Weight: 609.21 g/mol
• Exact Mass: 608.29
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
• SMILES: Cc1ccc(C)n1CCC1NC(CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C37H41ClN4O2/c1-27-13-14-28(2)42(27)24-22-35-37(44)41(26-34(30-9-5-3-6-10-30)31-11-7-4-8-12-31)23-21-33(40-35)25-39-36(43)20-17-29-15-18-32(38)19-16-29/h3-20,33-35,40H,21-26H2,1-2H3,(H,39,43)/b20-17+
• InChIKey: HHXQCOGSIRYNOS-LVZFUZTISA-N
• XLogP: 6.37
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.21
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 143853007) is (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is Cc1ccc(C)n1CCC1NC(CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The InChIKey is HHXQCOGSIRYNOS-LVZFUZTISA-N. The full InChI is InChI=1S/C37H41ClN4O2/c1-27-13-14-28(2)42(27)24-22-35-37(44)41(26-34(30-9-5-3-6-10-30)31-11-7-4-8-12-31)23-21-33(40-35)25-39-36(43)20-17-29-15-18-32(38)19-16-29/h3-20,33-35,40H,21-26H2,1-2H3,(H,39,43)/b20-17+.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 609.21 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[[3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 143853007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).