2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H35N5O5 — CID 138731817

IUPAC2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2ccnc(n2)CCCCNC(=O)C1=O
InChIInChI=1S/C23H35N5O5/c1-14(2)18(28-22(32)33-13-23(3,4)5)20(30)27-16-12-15-9-11-24-17(26-15)8-6-7-10-25-21(31)19(16)29/h9,11,14,16,18H,6-8,10,12-13H2,1-5H3,(H,25,31)(H,27,30)(H,28,32)
InChIKeyQTVFDYOMKRRELD-UHFFFAOYSA-N
MW461.56 g/mol
LogP1.32
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731817) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138731817
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Name2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2ccnc(n2)CCCCNC(=O)C1=O
InChIInChI=1S/C23H35N5O5/c1-14(2)18(28-22(32)33-13-23(3,4)5)20(30)27-16-12-15-9-11-24-17(26-15)8-6-7-10-25-21(31)19(16)29/h9,11,14,16,18H,6-8,10,12-13H2,1-5H3,(H,25,31)(H,27,30)(H,28,32)
InChIKeyQTVFDYOMKRRELD-UHFFFAOYSA-N
XLogP1.32
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731817) is 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2ccnc(n2)CCCCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QTVFDYOMKRRELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-14(2)18(28-22(32)33-13-23(3,4)5)20(30)27-16-12-15-9-11-24-17(26-15)8-6-7-10-25-21(31)19(16)29/h9,11,14,16,18H,6-8,10,12-13H2,1-5H3,(H,25,31)(H,27,30)(H,28,32).
What are the key properties of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).