methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate

C32H34N4O6 — CID 69412695

About methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate

methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate (PubChem CID 69412695) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate
• PubChem CID: 69412695
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate
• SMILES: COC(=O)C(C(=O)N(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(C)C)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H34N4O6/c1-21(2)35(30(38)29(31(39)42-5)23-16-17-26(40-3)27(18-23)41-4)20-28(37)34-32-33-25(22-12-8-6-9-13-22)19-36(32)24-14-10-7-11-15-24/h6-19,21,29H,20H2,1-5H3,(H,33,34,37)
• InChIKey: UDICXLLXKUQNSX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate?

The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate (CID 69412695) is methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate.

What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate?

The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate is COC(=O)C(C(=O)N(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(C)C)c1ccc(OC)c(OC)c1.

What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate?

The InChIKey is UDICXLLXKUQNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-21(2)35(30(38)29(31(39)42-5)23-16-17-26(40-3)27(18-23)41-4)20-28(37)34-32-33-25(22-12-8-6-9-13-22)19-36(32)24-14-10-7-11-15-24/h6-19,21,29H,20H2,1-5H3,(H,33,34,37).

What are the key properties of methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate?

methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate has a molecular weight of 570.65 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3,4-dimethoxyphenyl)-3-[[2-[(1,4-diphenylimidazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]-3-oxopropanoate is sourced from PubChem (CID 69412695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).