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

C32H43IN4O2 — CID 89148405

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

(E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 89148405) has the molecular formula C32H43IN4O2 and a molecular weight of 642.63 g/mol. Its IUPAC name is (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
• PubChem CID: 89148405
• Molecular Formula: C32H43IN4O2
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.24
• IUPAC Name: (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
• SMILES: CC[C@H](CN1CC[C@@H](CNC(=O)/C=C/c2ccc(I)cc2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1
• InChI: InChI=1S/C32H43IN4O2/c1-2-26(27-9-5-3-6-10-27)24-37-22-17-29(23-34-31(38)16-13-25-11-14-28(33)15-12-25)35-30(32(37)39)18-21-36-19-7-4-8-20-36/h3,5-6,9-16,26,29-30,35H,2,4,7-8,17-24H2,1H3,(H,34,38)/b16-13+/t26-,29+,30+/m1/s1
• InChIKey: GHPUAZUMGPQNJW-MDJFSFQJSA-N
• XLogP: 5.05
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 89148405) is (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is CC[C@H](CN1CC[C@@H](CNC(=O)/C=C/c2ccc(I)cc2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.

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

The InChIKey is GHPUAZUMGPQNJW-MDJFSFQJSA-N. The full InChI is InChI=1S/C32H43IN4O2/c1-2-26(27-9-5-3-6-10-27)24-37-22-17-29(23-34-31(38)16-13-25-11-14-28(33)15-12-25)35-30(32(37)39)18-21-36-19-7-4-8-20-36/h3,5-6,9-16,26,29-30,35H,2,4,7-8,17-24H2,1H3,(H,34,38)/b16-13+/t26-,29+,30+/m1/s1.

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

(E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 642.63 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-iodophenyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 89148405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).