2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

C31H43N3O6 — CID 157425875

About 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (PubChem CID 157425875) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

Molecular Properties

• Compound Name: 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• PubChem CID: 157425875
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• SMILES: CC(NC(=O)CN1CCOCC1)C(=O)CC(CC1=CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
• InChI: InChI=1S/C31H43N3O6/c1-22(32-28(36)20-34-13-15-39-16-14-34)27(35)19-25(17-23-9-5-3-6-10-23)30(38)33-26(29(37)31(2)21-40-31)18-24-11-7-4-8-12-24/h4,7-9,11-12,22,25-26H,3,5-6,10,13-21H2,1-2H3,(H,32,36)(H,33,38)
• InChIKey: PUTMUKZOGDVAIU-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 117.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The IUPAC name of 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (CID 157425875) is 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

What is the SMILES notation for 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The canonical SMILES for 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is CC(NC(=O)CN1CCOCC1)C(=O)CC(CC1=CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1.

What is the InChIKey of 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The InChIKey is PUTMUKZOGDVAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-22(32-28(36)20-34-13-15-39-16-14-34)27(35)19-25(17-23-9-5-3-6-10-23)30(38)33-26(29(37)31(2)21-40-31)18-24-11-7-4-8-12-24/h4,7-9,11-12,22,25-26H,3,5-6,10,13-21H2,1-2H3,(H,32,36)(H,33,38).

What are the key properties of 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide has a molecular weight of 553.70 g/mol, XLogP of 2.37, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is sourced from PubChem (CID 157425875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).