(E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide

C33H39ClN4O2 — CID 46897349

About (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 46897349) has the molecular formula C33H39ClN4O2 and a molecular weight of 559.15 g/mol. Its IUPAC name is (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide
• PubChem CID: 46897349
• Molecular Formula: C33H39ClN4O2
• Molecular Weight: 559.15 g/mol
• Exact Mass: 558.28
• IUPAC Name: (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide
• SMILES: CC(C)(NC(=O)/C=C/c1ccc(Cl)cc1)[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN)N1
• InChI: InChI=1S/C33H39ClN4O2/c1-33(2,37-31(39)18-15-24-13-16-27(34)17-14-24)30-20-22-38(32(40)29(36-30)19-21-35)23-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-18,28-30,36H,19-23,35H2,1-2H3,(H,37,39)/b18-15+/t29-,30-/m0/s1
• InChIKey: BWOGHILKJXWDHT-HAYNCCBLSA-N
• XLogP: 4.99
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.15
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
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)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide (CID 46897349) is (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide is CC(C)(NC(=O)/C=C/c1ccc(Cl)cc1)[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN)N1.

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

The InChIKey is BWOGHILKJXWDHT-HAYNCCBLSA-N. The full InChI is InChI=1S/C33H39ClN4O2/c1-33(2,37-31(39)18-15-24-13-16-27(34)17-14-24)30-20-22-38(32(40)29(36-30)19-21-35)23-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-18,28-30,36H,19-23,35H2,1-2H3,(H,37,39)/b18-15+/t29-,30-/m0/s1.

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

(E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 559.15 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[(3S,5S)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]propan-2-yl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 46897349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).