3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane

C31H42N4O7 — CID 144719662

About 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane

3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane (PubChem CID 144719662) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane.

Molecular Properties

• Compound Name: 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane
• PubChem CID: 144719662
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane
• SMILES: CC1CO1.COc1ccc(CC(NC(=O)CNC(=O)CN2CCOCC2)C(=O)N[C@H](C=O)Cc2ccccc2)cc1C
• InChI: InChI=1S/C28H36N4O6.C3H6O/c1-20-14-22(8-9-25(20)37-2)16-24(28(36)30-23(19-33)15-21-6-4-3-5-7-21)31-26(34)17-29-27(35)18-32-10-12-38-13-11-32;1-3-2-4-3/h3-9,14,19,23-24H,10-13,15-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34);3H,2H2,1H3/t23-,24?;/m0./s1
• InChIKey: HGFDBOPCHJBMSE-APOTVMFESA-N
• XLogP: 0.81
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane?

The IUPAC name of 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane (CID 144719662) is 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane.

What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane?

The canonical SMILES for 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane is CC1CO1.COc1ccc(CC(NC(=O)CNC(=O)CN2CCOCC2)C(=O)N[C@H](C=O)Cc2ccccc2)cc1C.

What is the InChIKey of 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane?

The InChIKey is HGFDBOPCHJBMSE-APOTVMFESA-N. The full InChI is InChI=1S/C28H36N4O6.C3H6O/c1-20-14-22(8-9-25(20)37-2)16-24(28(36)30-23(19-33)15-21-6-4-3-5-7-21)31-26(34)17-29-27(35)18-32-10-12-38-13-11-32;1-3-2-4-3/h3-9,14,19,23-24H,10-13,15-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34);3H,2H2,1H3/t23-,24?;/m0./s1.

What are the key properties of 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane?

3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane has a molecular weight of 582.70 g/mol, XLogP of 0.81, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxy-3-methylphenyl)-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide;2-methyloxirane is sourced from PubChem (CID 144719662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).