N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

C31H46N4O7 — CID 86296337

About N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (PubChem CID 86296337) has the molecular formula C31H46N4O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

Molecular Properties

• Compound Name: N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• PubChem CID: 86296337
• Molecular Formula: C31H46N4O7
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.34
• IUPAC Name: N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• SMILES: COc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2CCCCC2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C31H46N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h9-12,21-22,25-26H,4-8,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)
• InChIKey: UHNYITHLNFUAIN-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The IUPAC name of N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (CID 86296337) is N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

What is the SMILES notation for N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The canonical SMILES for N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is COc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2CCCCC2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The InChIKey is UHNYITHLNFUAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h9-12,21-22,25-26H,4-8,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38).

What are the key properties of N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide has a molecular weight of 586.73 g/mol, XLogP of 1.37, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is sourced from PubChem (CID 86296337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).