5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide

C28H36N2O5 — CID 158472813

About 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide

5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide (PubChem CID 158472813) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide.

Molecular Properties

• Compound Name: 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide
• PubChem CID: 158472813
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide
• SMILES: CCNC(C)C(=O)CC(Cc1ccc(OC)cc1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
• InChI: InChI=1S/C28H36N2O5/c1-5-29-19(2)25(31)17-22(15-21-11-13-23(34-4)14-12-21)27(33)30-24(26(32)28(3)18-35-28)16-20-9-7-6-8-10-20/h6-14,19,22,24,29H,5,15-18H2,1-4H3,(H,30,33)
• InChIKey: XVTXNFOHISTOPR-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide?

The IUPAC name of 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide (CID 158472813) is 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide.

What is the SMILES notation for 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide?

The canonical SMILES for 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide is CCNC(C)C(=O)CC(Cc1ccc(OC)cc1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1.

What is the InChIKey of 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide?

The InChIKey is XVTXNFOHISTOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-29-19(2)25(31)17-22(15-21-11-13-23(34-4)14-12-21)27(33)30-24(26(32)28(3)18-35-28)16-20-9-7-6-8-10-20/h6-14,19,22,24,29H,5,15-18H2,1-4H3,(H,30,33).

What are the key properties of 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide?

5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide has a molecular weight of 480.61 g/mol, XLogP of 2.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylamino)-2-[(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 158472813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).