tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate

C33H54N8O6 — CID 166853349

IUPACtert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate
SMILESCC(C)(C)OC(=O)CNCCN(CCN(CCNCc1cccc(-c2cnncn2)n1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H54N8O6/c1-31(2,3)45-28(42)21-35-14-16-41(23-30(44)47-33(7,8)9)18-17-40(22-29(43)46-32(4,5)6)15-13-34-19-25-11-10-12-26(39-25)27-20-37-38-24-36-27/h10-12,20,24,34-35H,13-19,21-23H2,1-9H3
InChIKeyYWFQVUAYGOKWQZ-UHFFFAOYSA-N
MW658.85 g/mol
LogP2.24
Rot. Bonds18

About tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate

tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate (PubChem CID 166853349) has the molecular formula C33H54N8O6 and a molecular weight of 658.85 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate
PubChem CID166853349
Molecular FormulaC33H54N8O6
Molecular Weight658.85 g/mol
Exact Mass658.42
IUPAC Nametert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate
SMILESCC(C)(C)OC(=O)CNCCN(CCN(CCNCc1cccc(-c2cnncn2)n1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H54N8O6/c1-31(2,3)45-28(42)21-35-14-16-41(23-30(44)47-33(7,8)9)18-17-40(22-29(43)46-32(4,5)6)15-13-34-19-25-11-10-12-26(39-25)27-20-37-38-24-36-27/h10-12,20,24,34-35H,13-19,21-23H2,1-9H3
InChIKeyYWFQVUAYGOKWQZ-UHFFFAOYSA-N
XLogP2.24
TPSA161.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate (CID 166853349) is tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate is CC(C)(C)OC(=O)CNCCN(CCN(CCNCc1cccc(-c2cnncn2)n1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate?
The InChIKey is YWFQVUAYGOKWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N8O6/c1-31(2,3)45-28(42)21-35-14-16-41(23-30(44)47-33(7,8)9)18-17-40(22-29(43)46-32(4,5)6)15-13-34-19-25-11-10-12-26(39-25)27-20-37-38-24-36-27/h10-12,20,24,34-35H,13-19,21-23H2,1-9H3.
What are the key properties of tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate?
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate has a molecular weight of 658.85 g/mol, XLogP of 2.24, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methylamino]ethyl]amino]ethyl]amino]ethylamino]acetate is sourced from PubChem (CID 166853349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).