N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

C33H44N4O8 — CID 123245104

About N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (PubChem CID 123245104) has the molecular formula C33H44N4O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
• PubChem CID: 123245104
• Molecular Formula: C33H44N4O8
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.32
• IUPAC Name: N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
• SMILES: COc1ccc(CC(C=O)(CNC(Cc2ccc(CO)cc2)C(=O)C2(C)CO2)NC(=O)C(C)NC(=O)CN2CCOCC2)cc1
• InChI: InChI=1S/C33H44N4O8/c1-23(35-29(40)18-37-12-14-44-15-13-37)31(42)36-33(21-39,17-25-8-10-27(43-3)11-9-25)20-34-28(30(41)32(2)22-45-32)16-24-4-6-26(19-38)7-5-24/h4-11,21,23,28,34,38H,12-20,22H2,1-3H3,(H,35,40)(H,36,42)
• InChIKey: ROVQPYMPEFTSQX-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

The IUPAC name of N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (CID 123245104) is N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.

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

The canonical SMILES for N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is COc1ccc(CC(C=O)(CNC(Cc2ccc(CO)cc2)C(=O)C2(C)CO2)NC(=O)C(C)NC(=O)CN2CCOCC2)cc1.

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

The InChIKey is ROVQPYMPEFTSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O8/c1-23(35-29(40)18-37-12-14-44-15-13-37)31(42)36-33(21-39,17-25-8-10-27(43-3)11-9-25)20-34-28(30(41)32(2)22-45-32)16-24-4-6-26(19-38)7-5-24/h4-11,21,23,28,34,38H,12-20,22H2,1-3H3,(H,35,40)(H,36,42).

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

N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide has a molecular weight of 624.74 g/mol, XLogP of 0.18, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-formyl-1-[[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 123245104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).