tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate

C52H83N3O12 — CID 54114553

About tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate

tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate (PubChem CID 54114553) has the molecular formula C52H83N3O12 and a molecular weight of 942.24 g/mol. Its IUPAC name is tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
• PubChem CID: 54114553
• Molecular Formula: C52H83N3O12
• Molecular Weight: 942.24 g/mol
• Exact Mass: 941.60
• IUPAC Name: tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
• SMILES: CCOc1ccc(CC(CN(CC(=O)OC(C)(C)C)CC(Cc2ccc(OCC)cc2)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C52H83N3O12/c1-18-61-41-24-20-37(21-25-41)28-39(54(33-44(57)64-49(6,7)8)34-45(58)65-50(9,10)11)30-53(32-43(56)63-48(3,4)5)31-40(29-38-22-26-42(27-23-38)62-19-2)55(35-46(59)66-51(12,13)14)36-47(60)67-52(15,16)17/h20-27,39-40H,18-19,28-36H2,1-17H3
• InChIKey: NJKXXTQBFNPWGZ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 159.68 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.24
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate?

The IUPAC name of tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate (CID 54114553) is tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate is CCOc1ccc(CC(CN(CC(=O)OC(C)(C)C)CC(Cc2ccc(OCC)cc2)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate?

The InChIKey is NJKXXTQBFNPWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H83N3O12/c1-18-61-41-24-20-37(21-25-41)28-39(54(33-44(57)64-49(6,7)8)34-45(58)65-50(9,10)11)30-53(32-43(56)63-48(3,4)5)31-40(29-38-22-26-42(27-23-38)62-19-2)55(35-46(59)66-51(12,13)14)36-47(60)67-52(15,16)17/h20-27,39-40H,18-19,28-36H2,1-17H3.

What are the key properties of tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate?

tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate has a molecular weight of 942.24 g/mol, XLogP of 7.62, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate is sourced from PubChem (CID 54114553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).