dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate

C33H32N6O12 — CID 123454570

About dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate

dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate (PubChem CID 123454570) has the molecular formula C33H32N6O12 and a molecular weight of 704.65 g/mol. Its IUPAC name is dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate
• PubChem CID: 123454570
• Molecular Formula: C33H32N6O12
• Molecular Weight: 704.65 g/mol
• Exact Mass: 704.21
• IUPAC Name: dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(C=O)NNc3cc(C(=O)OC)ccc3C(=O)OC)cc2)c1
• InChI: InChI=1S/C33H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-10-8-20(9-11-21)34-28(42)26(16-40)38-36-24-14-18(30(44)48-2)6-12-22(24)32(46)50-4/h6-16,26-27,36,38H,1-5H3,(H,34,42)(H,35,43)/b39-37+
• InChIKey: MAOHCBWXVAKJDL-NHFVQZBWSA-N
• XLogP: 2.64
• TPSA: 246.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.65
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate (CID 123454570) is dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(C=O)NNc3cc(C(=O)OC)ccc3C(=O)OC)cc2)c1.

What is the InChIKey of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate?

The InChIKey is MAOHCBWXVAKJDL-NHFVQZBWSA-N. The full InChI is InChI=1S/C33H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-10-8-20(9-11-21)34-28(42)26(16-40)38-36-24-14-18(30(44)48-2)6-12-22(24)32(46)50-4/h6-16,26-27,36,38H,1-5H3,(H,34,42)(H,35,43)/b39-37+.

What are the key properties of dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate?

dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate has a molecular weight of 704.65 g/mol, XLogP of 2.64, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxopropan-2-yl]hydrazinyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 123454570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).