cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate

C42H72N2O15 — CID 137477404

About cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate

cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 137477404) has the molecular formula C42H72N2O15 and a molecular weight of 845.04 g/mol. Its IUPAC name is cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 137477404
• Molecular Formula: C42H72N2O15
• Molecular Weight: 845.04 g/mol
• Exact Mass: 844.49
• IUPAC Name: cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate
• SMILES: COC(=O)CCN(CCC(=O)OC)CCC(=O)OC.O=C(COCCN(CCOCC(=O)OC1CCCCC1)CCOCC(=O)OC1CCCCC1)OC1CCCCC1
• InChI: InChI=1S/C30H51NO9.C12H21NO6/c32-28(38-25-10-4-1-5-11-25)22-35-19-16-31(17-20-36-23-29(33)39-26-12-6-2-7-13-26)18-21-37-24-30(34)40-27-14-8-3-9-15-27;1-17-10(14)4-7-13(8-5-11(15)18-2)9-6-12(16)19-3/h25-27H,1-24H2;4-9H2,1-3H3
• InChIKey: NQPGWBUHXGTBCF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 191.97 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate (CID 137477404) is cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCC(=O)OC)CCC(=O)OC.O=C(COCCN(CCOCC(=O)OC1CCCCC1)CCOCC(=O)OC1CCCCC1)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?

The InChIKey is NQPGWBUHXGTBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO9.C12H21NO6/c32-28(38-25-10-4-1-5-11-25)22-35-19-16-31(17-20-36-23-29(33)39-26-12-6-2-7-13-26)18-21-37-24-30(34)40-27-14-8-3-9-15-27;1-17-10(14)4-7-13(8-5-11(15)18-2)9-6-12(16)19-3/h25-27H,1-24H2;4-9H2,1-3H3.

What are the key properties of cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate?

cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 845.04 g/mol, XLogP of 3.94, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[2-[bis[2-(2-cyclohexyloxy-2-oxoethoxy)ethyl]amino]ethoxy]acetate;methyl 3-[bis(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 137477404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).