tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate

C25H52N6O6 — CID 126613496

About tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate

tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate (PubChem CID 126613496) has the molecular formula C25H52N6O6 and a molecular weight of 532.73 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate
• PubChem CID: 126613496
• Molecular Formula: C25H52N6O6
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.39
• IUPAC Name: tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNCCNCCN(CCN(CCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H52N6O6/c1-23(2,3)35-20(32)29-14-13-27-11-12-28-15-17-31(22(34)37-25(7,8)9)19-18-30(16-10-26)21(33)36-24(4,5)6/h27-28H,10-19,26H2,1-9H3,(H,29,32)
• InChIKey: WVNWJGIBLLNRHQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 147.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate (CID 126613496) is tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCCNCCN(CCN(CCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate?

The InChIKey is WVNWJGIBLLNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N6O6/c1-23(2,3)35-20(32)29-14-13-27-11-12-28-15-17-31(22(34)37-25(7,8)9)19-18-30(16-10-26)21(33)36-24(4,5)6/h27-28H,10-19,26H2,1-9H3,(H,29,32).

What are the key properties of tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate?

tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 2.12, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 126613496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).