dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C29H26N2O10 — CID 3394738

About dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3394738) has the molecular formula C29H26N2O10 and a molecular weight of 562.53 g/mol. Its IUPAC name is dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 3394738
• Molecular Formula: C29H26N2O10
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.16
• IUPAC Name: dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)C(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccccc2)cc(C(=O)OC)c1
• InChI: InChI=1S/C29H26N2O10/c1-38-26(34)17-10-18(27(35)39-2)13-21(12-17)30-24(32)23(16-8-6-5-7-9-16)25(33)31-22-14-19(28(36)40-3)11-20(15-22)29(37)41-4/h5-15,23H,1-4H3,(H,30,32)(H,31,33)
• InChIKey: YQEONJSHVPGHCZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 3394738) is dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccccc2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is YQEONJSHVPGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O10/c1-38-26(34)17-10-18(27(35)39-2)13-21(12-17)30-24(32)23(16-8-6-5-7-9-16)25(33)31-22-14-19(28(36)40-3)11-20(15-22)29(37)41-4/h5-15,23H,1-4H3,(H,30,32)(H,31,33).

What are the key properties of dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 562.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3394738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).