N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide

C29H40N4O7 — CID 123517121

About N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide

N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 123517121) has the molecular formula C29H40N4O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

• Compound Name: N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
• PubChem CID: 123517121
• Molecular Formula: C29H40N4O7
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.29
• IUPAC Name: N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
• SMILES: COCC(NC(=O)C(CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(OC)c1
• InChI: InChI=1S/C29H40N4O7/c1-29(2,3)40-33-26(35)17-23(31-25(34)15-14-20-10-7-6-8-11-20)28(37)32-24(19-38-4)27(36)30-18-21-12-9-13-22(16-21)39-5/h6-13,16,23-24H,14-15,17-19H2,1-5H3,(H,30,36)(H,31,34)(H,32,37)(H,33,35)
• InChIKey: YJKDXPWDNXESBV-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?

The IUPAC name of N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide (CID 123517121) is N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide.

What is the SMILES notation for N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?

The canonical SMILES for N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide is COCC(NC(=O)C(CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(OC)c1.

What is the InChIKey of N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?

The InChIKey is YJKDXPWDNXESBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O7/c1-29(2,3)40-33-26(35)17-23(31-25(34)15-14-20-10-7-6-8-11-20)28(37)32-24(19-38-4)27(36)30-18-21-12-9-13-22(16-21)39-5/h6-13,16,23-24H,14-15,17-19H2,1-5H3,(H,30,36)(H,31,34)(H,32,37)(H,33,35).

What are the key properties of N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?

N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 556.66 g/mol, XLogP of 1.80, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 123517121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).