2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid

C19H30N4O6 — CID 167218345

IUPAC2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(=O)CC(C(=O)N=O)N1CCN(CC(=O)O)CCN(CC(=O)C2CCC2)CC1
InChIInChI=1S/C19H30N4O6/c1-14(24)11-16(19(28)20-29)23-9-7-21(12-17(25)15-3-2-4-15)5-6-22(8-10-23)13-18(26)27/h15-16H,2-13H2,1H3,(H,26,27)
InChIKeyOZEYCPDLQUIRSV-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.00
Rot. Bonds9

About 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 167218345) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID167218345
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Name2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(=O)CC(C(=O)N=O)N1CCN(CC(=O)O)CCN(CC(=O)C2CCC2)CC1
InChIInChI=1S/C19H30N4O6/c1-14(24)11-16(19(28)20-29)23-9-7-21(12-17(25)15-3-2-4-15)5-6-22(8-10-23)13-18(26)27/h15-16H,2-13H2,1H3,(H,26,27)
InChIKeyOZEYCPDLQUIRSV-UHFFFAOYSA-N
XLogP0.00
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid (CID 167218345) is 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid is CC(=O)CC(C(=O)N=O)N1CCN(CC(=O)O)CCN(CC(=O)C2CCC2)CC1.
What is the InChIKey of 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is OZEYCPDLQUIRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-14(24)11-16(19(28)20-29)23-9-7-21(12-17(25)15-3-2-4-15)5-6-22(8-10-23)13-18(26)27/h15-16H,2-13H2,1H3,(H,26,27).
What are the key properties of 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 0.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 167218345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).