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

C34H58N4O12 — CID 10556782

IUPACtert-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
SMILESCC(C)(C)OC(=O)CN(CCN(CC(=O)ON1C(=O)CCC1=O)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C34H58N4O12/c1-31(2,3)46-26(41)19-35(15-17-36(20-27(42)47-32(4,5)6)21-28(43)48-33(7,8)9)16-18-37(22-29(44)49-34(10,11)12)23-30(45)50-38-24(39)13-14-25(38)40/h13-23H2,1-12H3
InChIKeyPAIPFTIUFNPOJF-UHFFFAOYSA-N
MW714.85 g/mol
LogP1.87
Rot. Bonds17

About 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

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 (PubChem CID 10556782) has the molecular formula C34H58N4O12 and a molecular weight of 714.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10556782
Molecular FormulaC34H58N4O12
Molecular Weight714.85 g/mol
Exact Mass714.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CN(CCN(CC(=O)ON1C(=O)CCC1=O)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C34H58N4O12/c1-31(2,3)46-26(41)19-35(15-17-36(20-27(42)47-32(4,5)6)21-28(43)48-33(7,8)9)16-18-37(22-29(44)49-34(10,11)12)23-30(45)50-38-24(39)13-14-25(38)40/h13-23H2,1-12H3
InChIKeyPAIPFTIUFNPOJF-UHFFFAOYSA-N
XLogP1.87
TPSA178.60 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetate
CID 162050928
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 88531063
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane
CID 160865299
tert-butyl carbamate;(2,5-dioxopyrrolidin-1-yl) 2-aminoacetate
CID 143366500
tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 162131935
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
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 154803611
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536

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-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (CID 10556782) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CN(CCN(CC(=O)ON1C(=O)CCC1=O)CC(=O)OC(C)(C)C)CCN(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-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The InChIKey is PAIPFTIUFNPOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4O12/c1-31(2,3)46-26(41)19-35(15-17-36(20-27(42)47-32(4,5)6)21-28(43)48-33(7,8)9)16-18-37(22-29(44)49-34(10,11)12)23-30(45)50-38-24(39)13-14-25(38)40/h13-23H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 714.85 g/mol, XLogP of 1.87, 17 rotatable bonds, 0 hydrogen bond donors, and 15 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-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 10556782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).