2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C20H39N7O4 — CID 155791812

IUPAC2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(C)(C)C(=O)CN1CCN(CNC=O)CCN(CNC=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C20H39N7O4/c1-20(2,3)18(30)12-24-4-5-25(13-19(21)31)7-9-27(15-23-17-29)11-10-26(8-6-24)14-22-16-28/h16-17H,4-15H2,1-3H3,(H2,21,31)(H,22,28)(H,23,29)
InChIKeyWERSIQJAVVGACQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP-2.28
Rot. Bonds10

About 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 155791812) has the molecular formula C20H39N7O4 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID155791812
Molecular FormulaC20H39N7O4
Molecular Weight441.58 g/mol
Exact Mass441.31
IUPAC Name2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(C)(C)C(=O)CN1CCN(CNC=O)CCN(CNC=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C20H39N7O4/c1-20(2,3)18(30)12-24-4-5-25(13-19(21)31)7-9-27(15-23-17-29)11-10-26(8-6-24)14-22-16-28/h16-17H,4-15H2,1-3H3,(H2,21,31)(H,22,28)(H,23,29)
InChIKeyWERSIQJAVVGACQ-UHFFFAOYSA-N
XLogP-2.28
TPSA131.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163879018
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]acetamide
CID 164740078
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
3,3-dimethyl-1-piperazin-1-ylbutan-2-one;dihydrochloride
CID 43810585
3,3-dimethyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-2-one
CID 110709718
2-(azetidin-1-yl)acetamide
CID 18923030
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
1-(3-aminoazetidin-1-yl)-3,3-dimethylbutan-2-one
CID 121200108
1-(4-ethyl-3-methylpiperazin-1-yl)-3,3-dimethylbutan-2-one
CID 63609263

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 155791812) is 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CC(C)(C)C(=O)CN1CCN(CNC=O)CCN(CNC=O)CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is WERSIQJAVVGACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N7O4/c1-20(2,3)18(30)12-24-4-5-25(13-19(21)31)7-9-27(15-23-17-29)11-10-26(8-6-24)14-22-16-28/h16-17H,4-15H2,1-3H3,(H2,21,31)(H,22,28)(H,23,29).
What are the key properties of 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 441.58 g/mol, XLogP of -2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 155791812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).