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

C34H32N6O12 — CID 99649639

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

dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate (PubChem CID 99649639) has the molecular formula C34H32N6O12 and a molecular weight of 716.66 g/mol. Its IUPAC name is dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
• PubChem CID: 99649639
• Molecular Formula: C34H32N6O12
• Molecular Weight: 716.66 g/mol
• Exact Mass: 716.21
• IUPAC Name: dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(/N=N/[C@@H](C(C)=O)C(=O)Nc2ccc(NC(=O)[C@@H](/N=N/c3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)cc2)c1
• InChI: InChI=1S/C34H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-9-11-22(12-10-21)36-30(44)28(18(2)42)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28H,1-6H3,(H,35,43)(H,36,44)/b39-37+,40-38+/t27-,28-/m0/s1
• InChIKey: BZKXDIAAIOXKAH-ANOFCUARSA-N
• XLogP: 4.19
• TPSA: 246.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate (CID 99649639) is dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(/N=N/[C@@H](C(C)=O)C(=O)Nc2ccc(NC(=O)[C@@H](/N=N/c3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)cc2)c1.

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

The InChIKey is BZKXDIAAIOXKAH-ANOFCUARSA-N. The full InChI is InChI=1S/C34H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-9-11-22(12-10-21)36-30(44)28(18(2)42)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28H,1-6H3,(H,35,43)(H,36,44)/b39-37+,40-38+/t27-,28-/m0/s1.

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

dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate has a molecular weight of 716.66 g/mol, XLogP of 4.19, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 99649639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).