tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C25H50N4O4 — CID 122492640

IUPACtert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)CN1CCNCCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H50N4O4/c1-23(2,3)20-28-13-11-26-10-12-27(14-16-28)15-17-29(18-21(30)32-24(4,5)6)19-22(31)33-25(7,8)9/h26H,10-20H2,1-9H3
InChIKeyREKLOGMIFAMCSP-UHFFFAOYSA-N
MW470.70 g/mol
LogP2.23
Rot. Bonds8

About tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 122492640) has the molecular formula C25H50N4O4 and a molecular weight of 470.70 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID122492640
Molecular FormulaC25H50N4O4
Molecular Weight470.70 g/mol
Exact Mass470.38
IUPAC Nametert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)CN1CCNCCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H50N4O4/c1-23(2,3)20-28-13-11-26-10-12-27(14-16-28)15-17-29(18-21(30)32-24(4,5)6)19-22(31)33-25(7,8)9/h26H,10-20H2,1-9H3
InChIKeyREKLOGMIFAMCSP-UHFFFAOYSA-N
XLogP2.23
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

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
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
CID 122461734
tert-butyl 2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]acetate
CID 90281059
2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90246965
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
tert-butyl 2-[5-(2-piperazin-1-ylethoxy)pentoxy]acetate
CID 144664368
4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 71382387
tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622792
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
2-[4-(3-bromopropyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,4-dibromobutane;2,2,2-trifluoroacetaldehyde
CID 159952630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 122492640) is tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)CN1CCNCCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is REKLOGMIFAMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N4O4/c1-23(2,3)20-28-13-11-26-10-12-27(14-16-28)15-17-29(18-21(30)32-24(4,5)6)19-22(31)33-25(7,8)9/h26H,10-20H2,1-9H3.
What are the key properties of tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 470.70 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 122492640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).