2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

C22H36N4O4 — CID 11362165

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCC1
InChIInChI=1S/C22H36N4O4/c1-6-7-11-17(24-22(29)30-20(14(2)3)15(4)5)19(27)21(28)25-18-12-13-23-26(18)16-9-8-10-16/h12-17,20H,6-11H2,1-5H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyGMDSYOIQJYEGEH-KRWDZBQOSA-N
MW420.55 g/mol
LogP4.08
Rot. Bonds11

About 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11362165) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11362165
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCC1
InChIInChI=1S/C22H36N4O4/c1-6-7-11-17(24-22(29)30-20(14(2)3)15(4)5)19(27)21(28)25-18-12-13-23-26(18)16-9-8-10-16/h12-17,20H,6-11H2,1-5H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyGMDSYOIQJYEGEH-KRWDZBQOSA-N
XLogP4.08
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11362165) is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCC1.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is GMDSYOIQJYEGEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-6-7-11-17(24-22(29)30-20(14(2)3)15(4)5)19(27)21(28)25-18-12-13-23-26(18)16-9-8-10-16/h12-17,20H,6-11H2,1-5H3,(H,24,29)(H,25,28)/t17-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11362165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).