tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate

C35H66N4O9 — CID 18778829

About tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate

tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate (PubChem CID 18778829) has the molecular formula C35H66N4O9 and a molecular weight of 686.93 g/mol. Its IUPAC name is tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate
• PubChem CID: 18778829
• Molecular Formula: C35H66N4O9
• Molecular Weight: 686.93 g/mol
• Exact Mass: 686.48
• IUPAC Name: tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate
• SMILES: CCCCCNC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H66N4O9/c1-14-15-16-17-36-27(40)22-38(24-29(42)46-33(5,6)7)20-18-37(23-28(41)45-32(2,3)4)19-21-39(25-30(43)47-34(8,9)10)26-31(44)48-35(11,12)13/h14-26H2,1-13H3,(H,36,40)
• InChIKey: CZFKMJYUDQOTCA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 144.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.93
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate (CID 18778829) is tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate is CCCCCNC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate?

The InChIKey is CZFKMJYUDQOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N4O9/c1-14-15-16-17-36-27(40)22-38(24-29(42)46-33(5,6)7)20-18-37(23-28(41)45-32(2,3)4)19-21-39(25-30(43)47-34(8,9)10)26-31(44)48-35(11,12)13/h14-26H2,1-13H3,(H,36,40).

What are the key properties of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate?

tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate has a molecular weight of 686.93 g/mol, XLogP of 3.57, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 18778829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).