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

C23H38N4O4 — CID 11305090

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-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)Nc1ccnn1C1CCCC1
InChIInChI=1S/C23H38N4O4/c1-6-7-12-18(25-23(30)31-21(15(2)3)16(4)5)20(28)22(29)26-19-13-14-24-27(19)17-10-8-9-11-17/h13-18,21H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyCBKNQYNXFKLXDB-SFHVURJKSA-N
MW434.58 g/mol
LogP4.47
Rot. Bonds11

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

2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11305090) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11305090
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-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)Nc1ccnn1C1CCCC1
InChIInChI=1S/C23H38N4O4/c1-6-7-12-18(25-23(30)31-21(15(2)3)16(4)5)20(28)22(29)26-19-13-14-24-27(19)17-10-8-9-11-17/h13-18,21H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyCBKNQYNXFKLXDB-SFHVURJKSA-N
XLogP4.47
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.47
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-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11305090) is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-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)Nc1ccnn1C1CCCC1.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is CBKNQYNXFKLXDB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-6-7-12-18(25-23(30)31-21(15(2)3)16(4)5)20(28)22(29)26-19-13-14-24-27(19)17-10-8-9-11-17/h13-18,21H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 4.47, 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-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11305090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).