2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C20H34N6O4 — CID 75548206

IUPAC2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CNC(=O)C1CCC2C(=O)N(CC(C)C)C3NN(CC(N)=O)C(=O)N3C2C1
InChIInChI=1S/C20H34N6O4/c1-11(2)8-22-17(28)13-5-6-14-15(7-13)26-19(24(18(14)29)9-12(3)4)23-25(20(26)30)10-16(21)27/h11-15,19,23H,5-10H2,1-4H3,(H2,21,27)(H,22,28)
InChIKeyWLNVKZDUDKXIMV-UHFFFAOYSA-N
MW422.53 g/mol
LogP0.05
Rot. Bonds7

About 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75548206) has the molecular formula C20H34N6O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75548206
Molecular FormulaC20H34N6O4
Molecular Weight422.53 g/mol
Exact Mass422.26
IUPAC Name2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CNC(=O)C1CCC2C(=O)N(CC(C)C)C3NN(CC(N)=O)C(=O)N3C2C1
InChIInChI=1S/C20H34N6O4/c1-11(2)8-22-17(28)13-5-6-14-15(7-13)26-19(24(18(14)29)9-12(3)4)23-25(20(26)30)10-16(21)27/h11-15,19,23H,5-10H2,1-4H3,(H2,21,27)(H,22,28)
InChIKeyWLNVKZDUDKXIMV-UHFFFAOYSA-N
XLogP0.05
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75548206) is 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CNC(=O)C1CCC2C(=O)N(CC(C)C)C3NN(CC(N)=O)C(=O)N3C2C1.
What is the InChIKey of 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is WLNVKZDUDKXIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O4/c1-11(2)8-22-17(28)13-5-6-14-15(7-13)26-19(24(18(14)29)9-12(3)4)23-25(20(26)30)10-16(21)27/h11-15,19,23H,5-10H2,1-4H3,(H2,21,27)(H,22,28).
What are the key properties of 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75548206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).