methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate

C38H42N6O9 — CID 118423558

About methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate

methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate (PubChem CID 118423558) has the molecular formula C38H42N6O9 and a molecular weight of 726.79 g/mol. Its IUPAC name is methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate
• PubChem CID: 118423558
• Molecular Formula: C38H42N6O9
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.30
• IUPAC Name: methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate
• SMILES: COC(=O)CN(CCN(CC(=O)Nc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1)CC(=O)OC)CCN(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C38H42N6O9/c1-50-33(46)23-42(19-21-44(25-35(48)52-3)26-36(49)53-4)18-20-43(24-34(47)51-2)22-32(45)40-30-13-7-27(8-14-30)9-15-31-16-12-29-11-10-28-6-5-17-39-37(28)38(29)41-31/h5-8,10-14,16-17H,18-26H2,1-4H3,(H,40,45)
• InChIKey: HXFRZYURMXRKLK-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 169.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate?

The IUPAC name of methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate (CID 118423558) is methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate.

What is the SMILES notation for methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate?

The canonical SMILES for methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate is COC(=O)CN(CCN(CC(=O)Nc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1)CC(=O)OC)CCN(CC(=O)OC)CC(=O)OC.

What is the InChIKey of methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate?

The InChIKey is HXFRZYURMXRKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O9/c1-50-33(46)23-42(19-21-44(25-35(48)52-3)26-36(49)53-4)18-20-43(24-34(47)51-2)22-32(45)40-30-13-7-27(8-14-30)9-15-31-16-12-29-11-10-28-6-5-17-39-37(28)38(29)41-31/h5-8,10-14,16-17H,18-26H2,1-4H3,(H,40,45).

What are the key properties of methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate?

methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate has a molecular weight of 726.79 g/mol, XLogP of 1.72, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 118423558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).