N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

C30H42N4O8 — CID 86296919

About N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (PubChem CID 86296919) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[3-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• PubChem CID: 86296919
• Molecular Formula: C30H42N4O8
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.30
• IUPAC Name: N-[3-(3,6-dihydro-2H-pyran-4-yl)-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(CC2=CCOCC2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C30H42N4O8/c1-20(31-26(35)18-34-10-14-41-15-11-34)28(37)33-25(17-21-4-6-23(39-3)7-5-21)29(38)32-24(27(36)30(2)19-42-30)16-22-8-12-40-13-9-22/h4-8,20,24-25H,9-19H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)
• InChIKey: JBIOQZBMEMDPLK-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[3-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (CID 86296919) is N-[3-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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(CC2=CCOCC2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The InChIKey is JBIOQZBMEMDPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-20(31-26(35)18-34-10-14-41-15-11-34)28(37)33-25(17-21-4-6-23(39-3)7-5-21)29(38)32-24(27(36)30(2)19-42-30)16-22-8-12-40-13-9-22/h4-8,20,24-25H,9-19H2,1-3H3,(H,31,35)(H,32,38)(H,33,37).

What are the key properties of N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

N-[3-(3,6-dihydro-2H-pyran-4-yl)-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 586.69 g/mol, XLogP of 0.14, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,6-dihydro-2H-pyran-4-yl)-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 86296919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).