ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate

C24H41N3O12 — CID 169008227

About ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate

ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate (PubChem CID 169008227) has the molecular formula C24H41N3O12 and a molecular weight of 563.60 g/mol. Its IUPAC name is ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate
• PubChem CID: 169008227
• Molecular Formula: C24H41N3O12
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.27
• IUPAC Name: ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)NC(C)COCC(COCC(C)NC(=O)C(=O)OCC)OCC(C)NC(=O)C(=O)OCC
• InChI: InChI=1S/C24H41N3O12/c1-7-36-22(31)19(28)25-15(4)10-34-13-18(39-12-17(6)27-21(30)24(33)38-9-3)14-35-11-16(5)26-20(29)23(32)37-8-2/h15-18H,7-14H2,1-6H3,(H,25,28)(H,26,29)(H,27,30)
• InChIKey: UWXPZVWHKRBGJN-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate?

The IUPAC name of ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate (CID 169008227) is ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate?

The canonical SMILES for ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate is CCOC(=O)C(=O)NC(C)COCC(COCC(C)NC(=O)C(=O)OCC)OCC(C)NC(=O)C(=O)OCC.

What is the InChIKey of ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate?

The InChIKey is UWXPZVWHKRBGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O12/c1-7-36-22(31)19(28)25-15(4)10-34-13-18(39-12-17(6)27-21(30)24(33)38-9-3)14-35-11-16(5)26-20(29)23(32)37-8-2/h15-18H,7-14H2,1-6H3,(H,25,28)(H,26,29)(H,27,30).

What are the key properties of ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate?

ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate has a molecular weight of 563.60 g/mol, XLogP of -1.39, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate is sourced from PubChem (CID 169008227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).