tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane

C52H101N3O13 — CID 159377939

IUPACtert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane
SMILESC.CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)C(C)(C)C.CC(C)(C)OCC(C)(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H63N3O9.C17H34O4.CH4/c1-30(2,3)25(38)20-36(22-27(40)44-32(7,8)9)18-16-35(21-26(39)43-31(4,5)6)17-19-37(23-28(41)45-33(10,11)12)24-29(42)46-34(13,14)15;1-14(2,3)19-11-17(10,12-20-15(4,5)6)13(18)21-16(7,8)9;/h16-24H2,1-15H3;11-12H2,1-10H3;1H4
InChIKeyLKNZUWWNKWHWNS-UHFFFAOYSA-N
MW976.39 g/mol
LogP8.48
Rot. Bonds21

About tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane

tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane (PubChem CID 159377939) has the molecular formula C52H101N3O13 and a molecular weight of 976.39 g/mol. Its IUPAC name is tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane.

Molecular Properties

Compound Nametert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane
PubChem CID159377939
Molecular FormulaC52H101N3O13
Molecular Weight976.39 g/mol
Exact Mass975.73
IUPAC Nametert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane
SMILESC.CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)C(C)(C)C.CC(C)(C)OCC(C)(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H63N3O9.C17H34O4.CH4/c1-30(2,3)25(38)20-36(22-27(40)44-32(7,8)9)18-16-35(21-26(39)43-31(4,5)6)17-19-37(23-28(41)45-33(10,11)12)24-29(42)46-34(13,14)15;1-14(2,3)19-11-17(10,12-20-15(4,5)6)13(18)21-16(7,8)9;/h16-24H2,1-15H3;11-12H2,1-10H3;1H4
InChIKeyLKNZUWWNKWHWNS-UHFFFAOYSA-N
XLogP8.48
TPSA176.75 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.39
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-methyl-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]propanoate;methane
CID 160668892
tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate
CID 58085172
tert-butyl 2-[propyl(undecyl)amino]acetate
CID 146733581
tert-butyl 2-[butyl(2-hydroxyethyl)amino]acetate
CID 60689457
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
1-[2-[bis(3,3-dimethyl-2-oxobutyl)amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxobutyl)amino]ethyl]amino]-3,3-dimethylbutan-2-one
CID 146264409
4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 71382387
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane
CID 145080962
tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 10556782
tert-butyl 2-[4-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 54672343
tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate
CID 142498872
tert-butyl 2-[2,2-dimethylpropyl(propyl)amino]acetate
CID 159831109

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-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane?
The IUPAC name of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane (CID 159377939) is tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane.
What is the SMILES notation for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane?
The canonical SMILES for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane is C.CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)C(C)(C)C.CC(C)(C)OCC(C)(COC(C)(C)C)C(=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-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane?
The InChIKey is LKNZUWWNKWHWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O9.C17H34O4.CH4/c1-30(2,3)25(38)20-36(22-27(40)44-32(7,8)9)18-16-35(21-26(39)43-31(4,5)6)17-19-37(23-28(41)45-33(10,11)12)24-29(42)46-34(13,14)15;1-14(2,3)19-11-17(10,12-20-15(4,5)6)13(18)21-16(7,8)9;/h16-24H2,1-15H3;11-12H2,1-10H3;1H4.
What are the key properties of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane?
tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane has a molecular weight of 976.39 g/mol, XLogP of 8.48, 21 rotatable bonds, 0 hydrogen bond donors, and 16 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-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane is sourced from PubChem (CID 159377939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).