2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate

C24H36N4O5 — CID 161387553

IUPAC2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCc2ccnc(n2)CCNC(=O)C1=O
InChIInChI=1S/C24H36N4O5/c1-15(2)20(28-23(32)33-14-24(3,4)5)18(29)13-16-7-6-8-17-9-11-25-19(27-17)10-12-26-22(31)21(16)30/h9,11,15-16,20H,6-8,10,12-14H2,1-5H3,(H,26,31)(H,28,32)
InChIKeyVSNYVFKLTYPFTK-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.41
Rot. Bonds6

About 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate

2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 161387553) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID161387553
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Name2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCc2ccnc(n2)CCNC(=O)C1=O
InChIInChI=1S/C24H36N4O5/c1-15(2)20(28-23(32)33-14-24(3,4)5)18(29)13-16-7-6-8-17-9-11-25-19(27-17)10-12-26-22(31)21(16)30/h9,11,15-16,20H,6-8,10,12-14H2,1-5H3,(H,26,31)(H,28,32)
InChIKeyVSNYVFKLTYPFTK-UHFFFAOYSA-N
XLogP2.41
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate (CID 161387553) is 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCc2ccnc(n2)CCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is VSNYVFKLTYPFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-15(2)20(28-23(32)33-14-24(3,4)5)18(29)13-16-7-6-8-17-9-11-25-19(27-17)10-12-26-22(31)21(16)30/h9,11,15-16,20H,6-8,10,12-14H2,1-5H3,(H,26,31)(H,28,32).
What are the key properties of 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 161387553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).