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

C29H57N5O7 — CID 170059250

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

tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate (PubChem CID 170059250) has the molecular formula C29H57N5O7 and a molecular weight of 587.80 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate
• PubChem CID: 170059250
• Molecular Formula: C29H57N5O7
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.43
• IUPAC Name: tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate
• SMILES: CCCNC(=O)CN(CCNCC(=O)OC(C)(C)C)CCN(CCNCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H57N5O7/c1-11-12-32-23(35)21-33(15-13-30-19-24(36)39-27(2,3)4)17-18-34(22-26(38)41-29(8,9)10)16-14-31-20-25(37)40-28(5,6)7/h30-31H,11-22H2,1-10H3,(H,32,35)
• InChIKey: DSDDEDGKAGHPDL-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate (CID 170059250) is tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate.

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

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

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

The InChIKey is DSDDEDGKAGHPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N5O7/c1-11-12-32-23(35)21-33(15-13-30-19-24(36)39-27(2,3)4)17-18-34(22-26(38)41-29(8,9)10)16-14-31-20-25(37)40-28(5,6)7/h30-31H,11-22H2,1-10H3,(H,32,35).

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

tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate has a molecular weight of 587.80 g/mol, XLogP of 1.32, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate is sourced from PubChem (CID 170059250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).