N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C22H44N6O3 — CID 155476712

IUPACN-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCNCCN(CC=O)CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C22H44N6O3/c1-21(2,3)24-19(30)17-27-10-8-23-7-9-26(15-16-29)11-12-28(14-13-27)18-20(31)25-22(4,5)6/h16,23H,7-15,17-18H2,1-6H3,(H,24,30)(H,25,31)
InChIKeyJDIAQQMQQHEDOS-UHFFFAOYSA-N
MW440.63 g/mol
LogP-0.48
Rot. Bonds6

About N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 155476712) has the molecular formula C22H44N6O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID155476712
Molecular FormulaC22H44N6O3
Molecular Weight440.63 g/mol
Exact Mass440.35
IUPAC NameN-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCNCCN(CC=O)CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C22H44N6O3/c1-21(2,3)24-19(30)17-27-10-8-23-7-9-26(15-16-29)11-12-28(14-13-27)18-20(31)25-22(4,5)6/h16,23H,7-15,17-18H2,1-6H3,(H,24,30)(H,25,31)
InChIKeyJDIAQQMQQHEDOS-UHFFFAOYSA-N
XLogP-0.48
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
N-methyl-2-[7-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 10615193
2-piperazin-1-ylacetaldehyde;hydrochloride
CID 129057449
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
2-cyclopropyl-2-[(2-piperazin-1-ylacetyl)amino]propanoic acid
CID 61162529
3,3-dimethyl-1-piperazin-1-ylbutan-2-one;dihydrochloride
CID 43810585
2-(azepan-1-yl)-N-tert-butylacetamide
CID 18877375
molecular iodine;2-piperazin-1-ylacetaldehyde
CID 159058058
2-(1,4-diazepan-1-yl)-N-(2-methylbutan-2-yl)acetamide;hydrochloride
CID 119906765
N-tert-butyl-2-(4-oxopiperidin-1-yl)acetamide
CID 24704213
N-iodo-2-piperazin-1-ylacetamide
CID 171526171
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-tert-butylacetamide
CID 78808255

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 155476712) is N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCNCCN(CC=O)CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is JDIAQQMQQHEDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O3/c1-21(2,3)24-19(30)17-27-10-8-23-7-9-26(15-16-29)11-12-28(14-13-27)18-20(31)25-22(4,5)6/h16,23H,7-15,17-18H2,1-6H3,(H,24,30)(H,25,31).
What are the key properties of N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 440.63 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 155476712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).