(E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide

C32H41ClN4O3 — CID 127054241

About (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 127054241) has the molecular formula C32H41ClN4O3 and a molecular weight of 565.16 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide
• PubChem CID: 127054241
• Molecular Formula: C32H41ClN4O3
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.29
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide
• SMILES: CC[C@@H](CN1CC[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)N[C@H](CC(=O)N2CCCCC2)C1=O)c1ccccc1
• InChI: InChI=1S/C32H41ClN4O3/c1-2-25(26-9-5-3-6-10-26)23-37-20-17-28(22-34-30(38)16-13-24-11-14-27(33)15-12-24)35-29(32(37)40)21-31(39)36-18-7-4-8-19-36/h3,5-6,9-16,25,28-29,35H,2,4,7-8,17-23H2,1H3,(H,34,38)/b16-13+/t25-,28+,29+/m0/s1
• InChIKey: GGCXLJOJHDJVPN-KRHZXJBRSA-N
• XLogP: 4.62
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	4.62
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-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 127054241) is (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide is CC[C@@H](CN1CC[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)N[C@H](CC(=O)N2CCCCC2)C1=O)c1ccccc1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The InChIKey is GGCXLJOJHDJVPN-KRHZXJBRSA-N. The full InChI is InChI=1S/C32H41ClN4O3/c1-2-25(26-9-5-3-6-10-26)23-37-20-17-28(22-34-30(38)16-13-24-11-14-27(33)15-12-24)35-29(32(37)40)21-31(39)36-18-7-4-8-19-36/h3,5-6,9-16,25,28-29,35H,2,4,7-8,17-23H2,1H3,(H,34,38)/b16-13+/t25-,28+,29+/m0/s1.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 565.16 g/mol, XLogP of 4.62, 10 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-[[(3R,5R)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-[(2R)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 127054241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).